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CHEMDIV-ZINC04959050

 MMsINC code: MMs00973632
Type: Neutral
Formula: C15H20N2O
SMILES:   OC(CN1CCCCC1)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C15H20N2O/c18-15(11-17-8-2-1-3-9-17)13-5-4-12-6-7-16-14(12)10-13/h4-7,10,15-16,18H,1-3,8-9,11H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.09784  SlogP: 2.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603832  Sterimol/B1: 2.45042  Sterimol/B2: 3.58159  Sterimol/B3: 3.58837
  Sterimol/B4: 5.635  Sterimol/L: 15.5188 
 
 Surface and Volume Properties
  Accessible surface: 486.481  Positive charged surface: 333.534  Negative charged surface: 146.562  Volume: 253.875
  Hydrophobic surface: 396.865  Hydrophilic surface: 89.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00973633
CHEMDIV-ZINC04959050