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NCID-ZINC01646552

 MMsINC code: MMs02287190
Type: Neutral
Formula: C29H34N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CCC)(CCC)C(=O)Nc1cc2c(nc(cc2N)C)
cc1
InChI:   InChI=1/C29H34N6O2/c1-5-11-29(12-6-2,27(36)34-19-7-9-25-21(15-19)23(30)13-17(3)32-25)28(37)35-20-8-10-26-22(16-20)24(31)14-18(4)33-26/h7-10,13-16H,5-6,11-12H2,1-4H3,(H2,30,32)(H2,31,33)(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.631 g/mol  logS: -7.17536  SlogP: 5.72804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988002  Sterimol/B1: 2.02011  Sterimol/B2: 5.25049  Sterimol/B3: 5.69828
  Sterimol/B4: 9.29614  Sterimol/L: 23.2412 
 
 Surface and Volume Properties
  Accessible surface: 835.109  Positive charged surface: 545.571  Negative charged surface: 278.825  Volume: 491.375
  Hydrophobic surface: 615.858  Hydrophilic surface: 219.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.