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ASINEX-ZINC00117502

 MMsINC code: MMs00077614
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C(CN(CC)CC)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C15H20N2O/c1-4-17(5-2)10-14(18)15-11(3)16-13-9-7-6-8-12(13)15/h6-9,16H,4-5,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.84539  SlogP: 3.00082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713313  Sterimol/B1: 2.3131  Sterimol/B2: 3.60715  Sterimol/B3: 4.91209
  Sterimol/B4: 5.84891  Sterimol/L: 13.9367 
 
 Surface and Volume Properties
  Accessible surface: 491.19  Positive charged surface: 312.217  Negative charged surface: 172.466  Volume: 257.875
  Hydrophobic surface: 395.634  Hydrophilic surface: 95.556
 
 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


MMs00077615
ASINEX-ZINC00117502