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PUBCHEM-ZINC05226218

 MMsINC code: MMs03225629
Type: Neutral
Formula: C25H25NO2
SMILES:   OC1CC(N(C(=O)C)C(C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25NO2/c1-18(27)26-22(19-11-5-2-6-12-19)17-23(28)24(20-13-7-3-8-14-20)25(26)21-15-9-4-10-16-21/h2-16,22-25,28H,17H2,1H3/t22-,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -5.05228  SlogP: 5.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225829  Sterimol/B1: 2.26759  Sterimol/B2: 3.63782  Sterimol/B3: 7.06162
  Sterimol/B4: 7.96665  Sterimol/L: 16.209 
 
 Surface and Volume Properties
  Accessible surface: 606.909  Positive charged surface: 366.699  Negative charged surface: 240.211  Volume: 373.25
  Hydrophobic surface: 549.869  Hydrophilic surface: 57.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.