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NCID-ZINC01572225

 MMsINC code: MMs02232049
Type: Tautomer
Formula: C14H22N2
SMILES:   N(=C(/N(CC)CC)\c1ccccc1)/C(C)C
InChI:   InChI=1/C14H22N2/c1-5-16(6-2)14(15-12(3)4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -2.82863  SlogP: 3.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314719  Sterimol/B1: 2.83065  Sterimol/B2: 3.2084  Sterimol/B3: 4.75375
  Sterimol/B4: 7.30926  Sterimol/L: 9.88862 
 
 Surface and Volume Properties
  Accessible surface: 467.284  Positive charged surface: 325.395  Negative charged surface: 141.889  Volume: 250.375
  Hydrophobic surface: 371.577  Hydrophilic surface: 95.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02232048
NCID-ZINC01572225