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NCID-ZINC01689773

 MMsINC code: MMs02322189
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1c2c(cc(N(C)C)cc2)c(CC)c1C
InChI:   InChI=1/C13H18N2/c1-5-11-9(2)14-13-7-6-10(15(3)4)8-12(11)13/h6-8,14H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.59127  SlogP: 3.10469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473579  Sterimol/B1: 2.05067  Sterimol/B2: 2.50388  Sterimol/B3: 3.66364
  Sterimol/B4: 7.1365  Sterimol/L: 12.6743 
 
 Surface and Volume Properties
  Accessible surface: 441.553  Positive charged surface: 332.2  Negative charged surface: 104.792  Volume: 225
  Hydrophobic surface: 391.265  Hydrophilic surface: 50.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.