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COMGENEX-ZINC04913650

 MMsINC code: MMs01167697
Type: Neutral
Formula: C27H25N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-19-10-12-22(13-11-19)25-28-26(32-29-25)24-9-5-6-18-30(24)27(31)23-16-14-21(15-17-23)20-7-3-2-4-8-20/h2-4,7-8,10-17,24H,5-6,9,18H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -8.64622  SlogP: 6.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340084  Sterimol/B1: 3.15221  Sterimol/B2: 3.3035  Sterimol/B3: 4.05157
  Sterimol/B4: 10.0381  Sterimol/L: 21.42 
 
 Surface and Volume Properties
  Accessible surface: 718.245  Positive charged surface: 413.128  Negative charged surface: 292.635  Volume: 415
  Hydrophobic surface: 666.28  Hydrophilic surface: 51.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.