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COMGENEX-ZINC06711946

 MMsINC code: MMs01191627
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NCc1ccncc1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H25N3O/c1-18-7-9-20(10-8-18)22(15-25(29)27-16-19-11-13-26-14-12-19)23-17-28(2)24-6-4-3-5-21(23)24/h3-14,17,22H,15-16H2,1-2H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.28445  SlogP: 5.34572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179715  Sterimol/B1: 2.53311  Sterimol/B2: 4.6115  Sterimol/B3: 5.18333
  Sterimol/B4: 11.1924  Sterimol/L: 17.0981 
 
 Surface and Volume Properties
  Accessible surface: 705.338  Positive charged surface: 481.379  Negative charged surface: 221.448  Volume: 394
  Hydrophobic surface: 647.627  Hydrophilic surface: 57.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.