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PUBCHEM-ZINC02002729

 MMsINC code: MMs02844525
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1c2[nH]cc(c2ccc1)CCNC1CC1
InChI:   InChI=1/C14H18N2O/c1-17-13-4-2-3-12-10(9-16-14(12)13)7-8-15-11-5-6-11/h2-4,9,11,15-16H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.07951  SlogP: 2.47097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500705  Sterimol/B1: 2.44721  Sterimol/B2: 4.22476  Sterimol/B3: 4.48294
  Sterimol/B4: 4.67599  Sterimol/L: 15.826 
 
 Surface and Volume Properties
  Accessible surface: 493.879  Positive charged surface: 353.346  Negative charged surface: 135.523  Volume: 244
  Hydrophobic surface: 383.112  Hydrophilic surface: 110.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02844526
PUBCHEM-ZINC02002729