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CHEMBRIDGE-ZINC00528213

 MMsINC code: MMs00631100
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccccc1)Nc1ccc(cc1)CC
InChI:   InChI=1/C19H20N4O2/c1-2-13-8-10-15(11-9-13)21-19-22-16(12-17(24)23-19)18(25)20-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.9266  SlogP: 2.54407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678073  Sterimol/B1: 4.15905  Sterimol/B2: 4.27426  Sterimol/B3: 4.59742
  Sterimol/B4: 6.08156  Sterimol/L: 18.401 
 
 Surface and Volume Properties
  Accessible surface: 605.423  Positive charged surface: 372.888  Negative charged surface: 232.535  Volume: 323.875
  Hydrophobic surface: 457.559  Hydrophilic surface: 147.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.