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ASINEX-ZINC00177653

 MMsINC code: MMs00085353
Type: Neutral
Formula: C19H21NO
SMILES:   O=C(CCN1CC(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO/c21-19(17-9-5-2-6-10-17)12-14-20-13-11-18(15-20)16-7-3-1-4-8-16/h1-10,18H,11-15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.52414  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436781  Sterimol/B1: 2.72488  Sterimol/B2: 2.7489  Sterimol/B3: 4.34953
  Sterimol/B4: 5.4055  Sterimol/L: 18.3855 
 
 Surface and Volume Properties
  Accessible surface: 557.404  Positive charged surface: 347.982  Negative charged surface: 209.422  Volume: 298.75
  Hydrophobic surface: 520.477  Hydrophilic surface: 36.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00085354
ASINEX-ZINC00177653