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COMGENEX-ZINC06722701

 MMsINC code: MMs01193355
Type: Neutral
Formula: C19H20N4O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCc1ncccc1)C)c1ccccc1
InChI:   InChI=1/C19H20N4O3/c1-13(18(24)21-12-15-9-5-6-10-20-15)22-19(25)17-11-16(23-26-17)14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,21,24)(H,22,25)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.28313  SlogP: 1.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273965  Sterimol/B1: 2.31486  Sterimol/B2: 3.0897  Sterimol/B3: 3.83845
  Sterimol/B4: 7.61022  Sterimol/L: 20.9849 
 
 Surface and Volume Properties
  Accessible surface: 653.871  Positive charged surface: 397.058  Negative charged surface: 256.813  Volume: 339.875
  Hydrophobic surface: 490.661  Hydrophilic surface: 163.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.