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NCID-ZINC01703142

 MMsINC code: MMs02332283
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1cc(c2cc(ccc12)CC)CN(C)C
InChI:   InChI=1/C13H18N2/c1-4-10-5-6-13-12(7-10)11(8-14-13)9-15(2)3/h5-8,14H,4,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.53537  SlogP: 3.05827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808269  Sterimol/B1: 2.34768  Sterimol/B2: 2.51953  Sterimol/B3: 3.56869
  Sterimol/B4: 7.36914  Sterimol/L: 11.8118 
 
 Surface and Volume Properties
  Accessible surface: 434.566  Positive charged surface: 319.475  Negative charged surface: 112.214  Volume: 222.25
  Hydrophobic surface: 353.813  Hydrophilic surface: 80.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02332282
NCID-ZINC01703142