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NCID-ZINC05085453

 MMsINC code: MMs02438841
Type: Neutral
Formula: C21H25NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccc(cc1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO2/c1-15-4-8-17(9-5-15)20(23)19-14-22(3)13-12-21(19,24)18-10-6-16(2)7-11-18/h4-11,19,24H,12-14H2,1-3H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.20797  SlogP: 3.63714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142207  Sterimol/B1: 2.4579  Sterimol/B2: 3.12423  Sterimol/B3: 4.16699
  Sterimol/B4: 7.79828  Sterimol/L: 13.9069 
 
 Surface and Volume Properties
  Accessible surface: 546.948  Positive charged surface: 395.402  Negative charged surface: 151.546  Volume: 335.375
  Hydrophobic surface: 503.408  Hydrophilic surface: 43.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02438842
NCID-ZINC05085453