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COMGENEX-ZINC06723098

 MMsINC code: MMs01193773
Type: Neutral
Formula: C19H20N4O3
SMILES:   O1N=C(CC1C(=O)NCCC(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C19H20N4O3/c24-18(22-13-14-5-4-9-20-12-14)8-10-21-19(25)17-11-16(23-26-17)15-6-2-1-3-7-15/h1-7,9,12,17H,8,10-11,13H2,(H,21,25)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5664 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: 0.0404343  Sterimol/B1: 2.41956  Sterimol/B2: 3.2812  Sterimol/B3: 4.1858
  Sterimol/B4: 7.62928  Sterimol/L: 20.1674 
 
 Surface and Volume Properties
  Accessible surface: 657.784  Positive charged surface: 422  Negative charged surface: 235.784  Volume: 338.5
  Hydrophobic surface: 498.883  Hydrophilic surface: 158.901
 
 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.