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CHEMDIV-ZINC06808692

 MMsINC code: MMs01036220
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C2(N=C1c1ccccc1)CCCCC2
InChI:   InChI=1/C25H29N3O2/c1-18(2)19-11-13-21(14-12-19)26-22(29)17-28-24(30)23(20-9-5-3-6-10-20)27-25(28)15-7-4-8-16-25/h3,5-6,9-14,18H,4,7-8,15-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -7.02787  SlogP: 4.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868333  Sterimol/B1: 4.19563  Sterimol/B2: 4.3345  Sterimol/B3: 5.07283
  Sterimol/B4: 7.38278  Sterimol/L: 18.7734 
 
 Surface and Volume Properties
  Accessible surface: 703.069  Positive charged surface: 463.704  Negative charged surface: 239.365  Volume: 408
  Hydrophobic surface: 600.758  Hydrophilic surface: 102.311
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.