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PUBCHEM-ZINC03649998

 MMsINC code: MMs03033688
Type: Neutral
Formula: C14H18N2O
SMILES:   Oc1cc2c3CC(N(C)C)CCc3[nH]c2cc1
InChI:   InChI=1/C14H18N2O/c1-16(2)9-3-5-13-11(7-9)12-8-10(17)4-6-14(12)15-13/h4,6,8-9,15,17H,3,5,7H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.78431  SlogP: 2.29234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036933  Sterimol/B1: 2.67938  Sterimol/B2: 3.2095  Sterimol/B3: 4.17121
  Sterimol/B4: 4.76278  Sterimol/L: 13.9305 
 
 Surface and Volume Properties
  Accessible surface: 453.625  Positive charged surface: 347.422  Negative charged surface: 100.745  Volume: 234.625
  Hydrophobic surface: 370.123  Hydrophilic surface: 83.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03033689
PUBCHEM-ZINC03649998