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PUBCHEM-ZINC03631958

 MMsINC code: MMs03027945
Type: Neutral
Formula: C20H25NO
SMILES:   Oc1cc(ccc1)C1(CN(C1)CCc1ccccc1)CCC
InChI:   InChI=1/C20H25NO/c1-2-12-20(18-9-6-10-19(22)14-18)15-21(16-20)13-11-17-7-4-3-5-8-17/h3-10,14,22H,2,11-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.04083  SlogP: 3.98837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108487  Sterimol/B1: 2.26791  Sterimol/B2: 2.40048  Sterimol/B3: 4.8622
  Sterimol/B4: 8.72499  Sterimol/L: 15.2493 
 
 Surface and Volume Properties
  Accessible surface: 590.85  Positive charged surface: 353.465  Negative charged surface: 195.356  Volume: 322.5
  Hydrophobic surface: 502.643  Hydrophilic surface: 88.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03027946
PUBCHEM-ZINC03631958