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COMGENEX-ZINC06723282

 MMsINC code: MMs01193964
Type: Neutral
Formula: C19H20N4O3
SMILES:   O1N=C(CC1C(=O)NCCC(=O)NCc1ccncc1)c1ccccc1
InChI:   InChI=1/C19H20N4O3/c24-18(22-13-14-6-9-20-10-7-14)8-11-21-19(25)17-12-16(23-26-17)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13H2,(H,21,25)(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -2.68492  SlogP: 1.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214864  Sterimol/B1: 2.9361  Sterimol/B2: 3.32053  Sterimol/B3: 3.72481
  Sterimol/B4: 6.85893  Sterimol/L: 21.3266 
 
 Surface and Volume Properties
  Accessible surface: 664.363  Positive charged surface: 431.029  Negative charged surface: 233.334  Volume: 337.25
  Hydrophobic surface: 500.764  Hydrophilic surface: 163.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.