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CHEMDIV-ZINC02469339

 MMsINC code: MMs00879029
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N(CCCC)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O2/c1-4-6-15-28(5-2)25(30)22-18-12-7-8-13-19(18)24(29)27(3)23(22)20-16-26-21-14-10-9-11-17(20)21/h7-14,16,22-23,26H,4-6,15H2,1-3H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.97924  SlogP: 4.8225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282363  Sterimol/B1: 4.05686  Sterimol/B2: 5.1902  Sterimol/B3: 5.77446
  Sterimol/B4: 8.85296  Sterimol/L: 16.2551 
 
 Surface and Volume Properties
  Accessible surface: 667.372  Positive charged surface: 447.458  Negative charged surface: 215.932  Volume: 408.5
  Hydrophobic surface: 556.523  Hydrophilic surface: 110.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.