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PUBCHEM-ZINC05499951

 MMsINC code: MMs03287974
Type: Neutral
Formula: C14H18N2O
SMILES:   OC(CC)CNCc1cc2c(nccc2)cc1
InChI:   InChI=1/C14H18N2O/c1-2-13(17)10-15-9-11-5-6-14-12(8-11)4-3-7-16-14/h3-8,13,15,17H,2,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.04036  SlogP: 2.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055465  Sterimol/B1: 2.31176  Sterimol/B2: 3.5464  Sterimol/B3: 4.56518
  Sterimol/B4: 4.67273  Sterimol/L: 16.6408 
 
 Surface and Volume Properties
  Accessible surface: 488.333  Positive charged surface: 342.154  Negative charged surface: 141.258  Volume: 241.75
  Hydrophobic surface: 386.966  Hydrophilic surface: 101.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03287975
PUBCHEM-ZINC05499951