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IBS-ZINC04336974

 MMsINC code: MMs01885067
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(CN1CCCCC1CC)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)12-17(21)18-13(2)19-16-10-5-4-9-15(16)18/h4-5,9-10,14,19H,3,6-8,11-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.4741  SlogP: 3.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070098  Sterimol/B1: 2.42402  Sterimol/B2: 3.40155  Sterimol/B3: 3.43248
  Sterimol/B4: 8.25074  Sterimol/L: 14.8939 
 
 Surface and Volume Properties
  Accessible surface: 529.357  Positive charged surface: 349.048  Negative charged surface: 175.816  Volume: 300
  Hydrophobic surface: 462.951  Hydrophilic surface: 66.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01885068
IBS-ZINC04336974