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COMGENEX-ZINC06690582

 MMsINC code: MMs01186014
Type: Neutral
Formula: C16H22N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)NC(C)C
InChI:   InChI=1/C16H22N4O3/c1-4-20-13-6-5-11(15(21)22)9-12(13)19-14(20)7-8-17-16(23)18-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22)(H2,17,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.57258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.53026  SlogP: 2.27087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042529  Sterimol/B1: 2.24261  Sterimol/B2: 2.51927  Sterimol/B3: 4.73576
  Sterimol/B4: 7.42673  Sterimol/L: 19.313 
 
 Surface and Volume Properties
  Accessible surface: 597.837  Positive charged surface: 400.763  Negative charged surface: 197.074  Volume: 310.5
  Hydrophobic surface: 348.447  Hydrophilic surface: 249.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01186015
COMGENEX-ZINC06690582