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ASINEX-ZINC00342459

 MMsINC code: MMs00121298
Type: Neutral
Formula: C17H20N2O
SMILES:   O=C(NC(C)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C17H20N2O/c1-11(2)18-17(20)16-12-7-3-5-9-14(12)19-15-10-6-4-8-13(15)16/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.86278  SlogP: 3.25174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086208  Sterimol/B1: 3.33546  Sterimol/B2: 3.74119  Sterimol/B3: 4.08867
  Sterimol/B4: 8.17843  Sterimol/L: 12.4138 
 
 Surface and Volume Properties
  Accessible surface: 509.676  Positive charged surface: 333.718  Negative charged surface: 170.274  Volume: 276.875
  Hydrophobic surface: 419.452  Hydrophilic surface: 90.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.