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PUBCHEM-ZINC06570240

 MMsINC code: MMs03802755
Type: Neutral
Formula: C20H27NO
SMILES:   O(CC)c1cc2CC(Nc2cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27NO/c1-2-22-17-3-4-18-16(8-17)9-19(21-18)20-10-13-5-14(11-20)7-15(6-13)12-20/h3-4,8,13-15,19,21H,2,5-7,9-12H2,1H3/t13-,14+,15-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.46052  SlogP: 4.63827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100843  Sterimol/B1: 3.14935  Sterimol/B2: 3.58398  Sterimol/B3: 4.68925
  Sterimol/B4: 5.18501  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 534.163  Positive charged surface: 414.657  Negative charged surface: 119.507  Volume: 308.125
  Hydrophobic surface: 486.59  Hydrophilic surface: 47.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.