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COMGENEX-ZINC06695970

 MMsINC code: MMs01187695
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1cccc1-c1nc(NCCNC(=O)C2CCC2)c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O2/c24-19(13-5-3-6-13)21-11-10-20-17-14-7-1-2-8-15(14)22-18(23-17)16-9-4-12-25-16/h1-2,4,7-9,12-13H,3,5-6,10-11H2,(H,21,24)(H,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -5.4919  SlogP: 3.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194726  Sterimol/B1: 2.55371  Sterimol/B2: 2.88927  Sterimol/B3: 2.95497
  Sterimol/B4: 10.9281  Sterimol/L: 17.0734 
 
 Surface and Volume Properties
  Accessible surface: 624.621  Positive charged surface: 266.076  Negative charged surface: 185.473  Volume: 326.125
  Hydrophobic surface: 533.151  Hydrophilic surface: 91.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.