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NCID-ZINC05052568

MMsINC code: MMs02433987

Type: Neutral
Formula: C29H35N7O7
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc2)cc(nc3NC(=O)C)NC(=O)C)C)c
c1)CCC(OCC)=O)CC
InChI:   InChI=1/C29H35N7O7/c1-6-42-25(39)13-12-22(29(41)43-7-2)34-28(40)19-8-10-21(11-9-19)36(5)16-20-15-30-23-14-24(31-17(3)37)35-27(26(23)33-20)32-18(4)38/h8-11,14-15,22H,6-7,12-13,16H2,1-5H3,(H,34,40)(H2,31,32,35,37,38)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.641 g/mol  logS: -4.01617  SlogP: 2.8492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041942  Sterimol/B1: 2.4729  Sterimol/B2: 3.37188  Sterimol/B3: 4.10051
  Sterimol/B4: 14.6357  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 901.961  Positive charged surface: 631.621  Negative charged surface: 270.34  Volume: 554
  Hydrophobic surface: 625.413  Hydrophilic surface: 276.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.