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KEYORGANICS-ZINC04037658

 MMsINC code: MMs02117760
Type: Neutral
Formula: C14H18N2O
SMILES:   OCCNC1CCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C14H18N2O/c17-9-8-15-13-7-3-5-11-10-4-1-2-6-12(10)16-14(11)13/h1-2,4,6,13,15-17H,3,5,7-9H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.95307  SlogP: 2.22267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491527  Sterimol/B1: 2.64884  Sterimol/B2: 3.27154  Sterimol/B3: 4.06009
  Sterimol/B4: 6.08776  Sterimol/L: 14.1161 
 
 Surface and Volume Properties
  Accessible surface: 470.179  Positive charged surface: 338.011  Negative charged surface: 126.324  Volume: 238
  Hydrophobic surface: 384.619  Hydrophilic surface: 85.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02117761
KEYORGANICS-ZINC04037658