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ASINEX-ZINC00068848

MMsINC code: MMs00068639

Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC(C)C
InChI:   InChI=1/C13H18N2/c1-10(2)14-8-7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,14-15H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.13117  SlogP: 2.70837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590487  Sterimol/B1: 2.35133  Sterimol/B2: 3.01805  Sterimol/B3: 3.91868
  Sterimol/B4: 6.27874  Sterimol/L: 13.8636 
 
 Surface and Volume Properties
  Accessible surface: 456.218  Positive charged surface: 303.338  Negative charged surface: 148.53  Volume: 225
  Hydrophobic surface: 352.353  Hydrophilic surface: 103.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00068640
ASINEX-ZINC00068848