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COMGENEX-ZINC06724376

 MMsINC code: MMs01195009
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCc1cccnc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H25N3O2/c1-28-17-23(21-7-3-4-8-24(21)28)22(19-9-11-20(30-2)12-10-19)14-25(29)27-16-18-6-5-13-26-15-18/h3-13,15,17,22H,14,16H2,1-2H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -3.86091  SlogP: 5.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179384  Sterimol/B1: 2.15434  Sterimol/B2: 4.91795  Sterimol/B3: 7.42837
  Sterimol/B4: 8.63412  Sterimol/L: 18.0025 
 
 Surface and Volume Properties
  Accessible surface: 714.51  Positive charged surface: 508.748  Negative charged surface: 202.966  Volume: 401.625
  Hydrophobic surface: 646.272  Hydrophilic surface: 68.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.