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ASINEX-ZINC04712814

 MMsINC code: MMs00362249
Type: Neutral
Formula: C15H22N2O
SMILES:   O\N=C\1/CC(N(CC/1C)CCc1ccccc1)C
InChI:   InChI=1/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/b16-15-/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.90603  SlogP: 2.78957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634594  Sterimol/B1: 2.29214  Sterimol/B2: 2.66359  Sterimol/B3: 3.67888
  Sterimol/B4: 7.3283  Sterimol/L: 15.6793 
 
 Surface and Volume Properties
  Accessible surface: 501.158  Positive charged surface: 341.847  Negative charged surface: 159.312  Volume: 261.625
  Hydrophobic surface: 397.446  Hydrophilic surface: 103.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00362250
ASINEX-ZINC04712814