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COMGENEX-ZINC06740207

 MMsINC code: MMs01199050
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N5O/c1-18(2)21-9-11-23(12-10-21)28-26(32)31-15-13-30(14-16-31)24-17-20(4)27-25(29-24)22-7-5-19(3)6-8-22/h5-12,17-18H,13-16H2,1-4H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -7.38424  SlogP: 5.23794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447945  Sterimol/B1: 2.0494  Sterimol/B2: 4.13789  Sterimol/B3: 4.811
  Sterimol/B4: 10.6412  Sterimol/L: 21.0171 
 
 Surface and Volume Properties
  Accessible surface: 773.697  Positive charged surface: 522.892  Negative charged surface: 246.209  Volume: 439.125
  Hydrophobic surface: 667.531  Hydrophilic surface: 106.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.