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PUBCHEM-ZINC02016808

 MMsINC code: MMs02852707
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2c([nH]cc2C2N(CCC2)C)cc1
InChI:   InChI=1/C14H18N2O/c1-16-7-3-4-14(16)12-9-15-13-6-5-10(17-2)8-11(12)13/h5-6,8-9,14-15H,3-4,7H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.14899  SlogP: 3.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999872  Sterimol/B1: 2.22573  Sterimol/B2: 3.63993  Sterimol/B3: 5.24176
  Sterimol/B4: 5.62712  Sterimol/L: 13.6055 
 
 Surface and Volume Properties
  Accessible surface: 463.405  Positive charged surface: 357.359  Negative charged surface: 101.697  Volume: 239.25
  Hydrophobic surface: 407.808  Hydrophilic surface: 55.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02852708
PUBCHEM-ZINC02016808