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COMGENEX-ZINC06723827

 MMsINC code: MMs01194570
Type: Neutral
Formula: C23H35N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C)CC(C)C
InChI:   InChI=1/C23H35N3O/c1-16(2)10-23(27)26(13-17(3)4)15-22-24-8-9-25(22)14-21-19(6)11-18(5)12-20(21)7/h8-9,11-12,16-17H,10,13-15H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -4.91505  SlogP: 5.42016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109989  Sterimol/B1: 3.92805  Sterimol/B2: 4.55841  Sterimol/B3: 5.66079
  Sterimol/B4: 5.82767  Sterimol/L: 17.2464 
 
 Surface and Volume Properties
  Accessible surface: 672.328  Positive charged surface: 477.885  Negative charged surface: 194.443  Volume: 404.25
  Hydrophobic surface: 566.541  Hydrophilic surface: 105.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.