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CHEMDIV-ZINC04909731

 MMsINC code: MMs00964080
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CC(CCC1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-16-8-7-13-28(15-16)25(30)22-18-10-3-4-11-19(18)24(29)27(2)23(22)20-14-26-21-12-6-5-9-17(20)21/h3-6,9-12,14,16,22-23,26H,7-8,13,15H2,1-2H3/t16-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.56375  SlogP: 4.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317015  Sterimol/B1: 4.02206  Sterimol/B2: 4.37094  Sterimol/B3: 6.56984
  Sterimol/B4: 7.53208  Sterimol/L: 13.892 
 
 Surface and Volume Properties
  Accessible surface: 623.802  Positive charged surface: 416.753  Negative charged surface: 204.431  Volume: 395.625
  Hydrophobic surface: 529.804  Hydrophilic surface: 93.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.