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NCID-ZINC05158785

 MMsINC code: MMs02444706
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1cc(c2c1cccc2)CNC(C)(C)C
InChI:   InChI=1/C13H18N2/c1-13(2,3)15-9-10-8-14-12-7-5-4-6-11(10)12/h4-8,14-15H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.39691  SlogP: 3.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889124  Sterimol/B1: 2.39503  Sterimol/B2: 3.19039  Sterimol/B3: 4.5613
  Sterimol/B4: 5.91253  Sterimol/L: 12.7631 
 
 Surface and Volume Properties
  Accessible surface: 442.043  Positive charged surface: 276.424  Negative charged surface: 160.371  Volume: 221.375
  Hydrophobic surface: 322.97  Hydrophilic surface: 119.073
 
 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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Parent related molecule:


MMs02444705
NCID-ZINC05158785