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NCID-ZINC05463744

 MMsINC code: MMs02464558
Type: Neutral
Formula: C24H29N7O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NCc2cc3c(nc(nc3N)N)nc2)cc1)CCC(OCC)=O)C
C
InChI:   InChI=1/C24H29N7O5/c1-3-35-19(32)10-9-18(23(34)36-4-2)29-22(33)15-5-7-16(8-6-15)27-12-14-11-17-20(25)30-24(26)31-21(17)28-13-14/h5-8,11,13,18,27H,3-4,9-10,12H2,1-2H3,(H,29,33)(H4,25,26,28,30,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.54 g/mol  logS: -5.73304  SlogP: 2.0725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325237  Sterimol/B1: 2.1938  Sterimol/B2: 3.51082  Sterimol/B3: 4.69464
  Sterimol/B4: 13.1004  Sterimol/L: 23.2304 
 
 Surface and Volume Properties
  Accessible surface: 865.844  Positive charged surface: 593.86  Negative charged surface: 266.888  Volume: 458.375
  Hydrophobic surface: 491.639  Hydrophilic surface: 374.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.