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NCID-ZINC05715859

 MMsINC code: MMs02488770
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C1N(C(=O)C2C1CC(c1c2[nH]c2c1cccc2)CCC(C)C)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-15(2)12-13-16-14-19-22(23-21(16)18-10-6-7-11-20(18)26-23)25(29)27(24(19)28)17-8-4-3-5-9-17/h3-11,15-16,19,22,26H,12-14H2,1-2H3/t16-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.8821  SlogP: 5.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037935  Sterimol/B1: 2.48777  Sterimol/B2: 4.15365  Sterimol/B3: 4.54338
  Sterimol/B4: 8.68548  Sterimol/L: 17.3365 
 
 Surface and Volume Properties
  Accessible surface: 645.709  Positive charged surface: 388.813  Negative charged surface: 251.885  Volume: 381
  Hydrophobic surface: 530.425  Hydrophilic surface: 115.284
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.