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ASINEX-ZINC00273764

 MMsINC code: MMs00105350
Type: Neutral
Formula: C15H19NO
SMILES:   O1CCCc2c1c1CCCN3CCCc(c13)c2
InChI:   InChI=1/C15H19NO/c1-4-11-10-12-5-3-9-17-15(12)13-6-2-8-16(7-1)14(11)13/h10H,1-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.323 g/mol  logS: -2.51959  SlogP: 2.71031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715977  Sterimol/B1: 2.71958  Sterimol/B2: 2.8126  Sterimol/B3: 3.1465
  Sterimol/B4: 7.06901  Sterimol/L: 12.2396 
 
 Surface and Volume Properties
  Accessible surface: 445.976  Positive charged surface: 371.45  Negative charged surface: 74.5265  Volume: 235.125
  Hydrophobic surface: 426.659  Hydrophilic surface: 19.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.