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ENAMINE-ZINC06234326

 MMsINC code: MMs01660057
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1cc(c2c1cc(cc2)C)CC(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H20N4O2/c1-14-3-4-16-15(13-25-17(16)11-14)12-18(24)22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-6,11,13H,7-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.78093  SlogP: 2.42249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607532  Sterimol/B1: 2.43667  Sterimol/B2: 3.5811  Sterimol/B3: 4.00048
  Sterimol/B4: 7.61438  Sterimol/L: 17.8414 
 
 Surface and Volume Properties
  Accessible surface: 603.978  Positive charged surface: 429.342  Negative charged surface: 171.569  Volume: 324.375
  Hydrophobic surface: 534.609  Hydrophilic surface: 69.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.