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PUBCHEM-ZINC03752940

 MMsINC code: MMs03070504
Type: Neutral
Formula: C21H25NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1C)c1ccccc1C
InChI:   InChI=1/C21H25NO2/c1-15-9-3-5-11-17(15)20(18-12-6-4-10-16(18)2)22-14-8-7-13-19(22)21(23)24/h3-6,9-12,19-20H,7-8,13-14H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.72206  SlogP: 4.42744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.500232  Sterimol/B1: 3.15868  Sterimol/B2: 3.28338  Sterimol/B3: 5.83182
  Sterimol/B4: 7.87949  Sterimol/L: 11.9161 
 
 Surface and Volume Properties
  Accessible surface: 521.785  Positive charged surface: 325.029  Negative charged surface: 196.756  Volume: 329.25
  Hydrophobic surface: 462.446  Hydrophilic surface: 59.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03070505
PUBCHEM-ZINC03752940