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NCID-ZINC01618607

 MMsINC code: MMs02267340
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)C1(O)CCNCC1
InChI:   InChI=1/C14H18N2O2/c1-18-10-2-3-11-12(9-16-13(11)8-10)14(17)4-6-15-7-5-14/h2-3,8-9,15-17H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -1.8155  SlogP: 2.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968206  Sterimol/B1: 2.49794  Sterimol/B2: 3.53049  Sterimol/B3: 3.71705
  Sterimol/B4: 6.57535  Sterimol/L: 13.4106 
 
 Surface and Volume Properties
  Accessible surface: 461.833  Positive charged surface: 344.664  Negative charged surface: 112.321  Volume: 242.75
  Hydrophobic surface: 350.862  Hydrophilic surface: 110.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02267341
NCID-ZINC01618607