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PUBCHEM-ZINC02001203

 MMsINC code: MMs02843463
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2c([nH]cc2C2CCNCC2)cc1
InChI:   InChI=1/C14H18N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-3,8-10,15-16H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.95407  SlogP: 2.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828691  Sterimol/B1: 2.47714  Sterimol/B2: 3.6224  Sterimol/B3: 3.62641
  Sterimol/B4: 6.64139  Sterimol/L: 13.6457 
 
 Surface and Volume Properties
  Accessible surface: 461.395  Positive charged surface: 353.033  Negative charged surface: 103.507  Volume: 236.375
  Hydrophobic surface: 380.109  Hydrophilic surface: 81.286
 
 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


MMs02843464
PUBCHEM-ZINC02001203