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KEYORGANICS-ZINC03127605

 MMsINC code: MMs02112881
Type: Neutral
Formula: C14H18N2O
SMILES:   OC(CNCC=C)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C14H18N2O/c1-2-8-15-10-13(17)11-16-9-7-12-5-3-4-6-14(12)16/h2-7,9,13,15,17H,1,8,10-11H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.62942  SlogP: 2.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056231  Sterimol/B1: 2.24404  Sterimol/B2: 4.19227  Sterimol/B3: 4.47799
  Sterimol/B4: 4.8717  Sterimol/L: 15.7478 
 
 Surface and Volume Properties
  Accessible surface: 494.209  Positive charged surface: 307.583  Negative charged surface: 180.706  Volume: 245.125
  Hydrophobic surface: 370.694  Hydrophilic surface: 123.515
 
 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


MMs02112882
KEYORGANICS-ZINC03127605