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PUBCHEM-ZINC05761268

 MMsINC code: MMs03374527
Type: Neutral
Formula: C21H27NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1ccc(O)cc1)C(C)C
InChI:   InChI=1/C21H27NO2/c1-16(2)21(18-4-3-5-20(24)14-18)11-13-22(15-21)12-10-17-6-8-19(23)9-7-17/h3-9,14,16,23-24H,10-13,15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.88065  SlogP: 3.93997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756314  Sterimol/B1: 3.13671  Sterimol/B2: 3.20925  Sterimol/B3: 3.9927
  Sterimol/B4: 8.20674  Sterimol/L: 17.2922 
 
 Surface and Volume Properties
  Accessible surface: 597.967  Positive charged surface: 396.624  Negative charged surface: 201.343  Volume: 338.625
  Hydrophobic surface: 461.472  Hydrophilic surface: 136.495
 
 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


MMs03374528
PUBCHEM-ZINC05761268