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CHEMBRIDGE-ZINC04657545

 MMsINC code: MMs00774872
Type: Tautomer
Formula: C14H18N2
SMILES:   n1(cccc1CNC(C)c1ccccc1)C
InChI:   InChI=1/C14H18N2/c1-12(13-7-4-3-5-8-13)15-11-14-9-6-10-16(14)2/h3-10,12,15H,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -1.71064  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146685  Sterimol/B1: 2.10529  Sterimol/B2: 3.42169  Sterimol/B3: 4.18906
  Sterimol/B4: 6.54161  Sterimol/L: 13.4193 
 
 Surface and Volume Properties
  Accessible surface: 481.615  Positive charged surface: 304.84  Negative charged surface: 176.775  Volume: 237.375
  Hydrophobic surface: 424.549  Hydrophilic surface: 57.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00774871
CHEMBRIDGE-ZINC04657545