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COMGENEX-ZINC06696655

 MMsINC code: MMs01188455
Type: Neutral
Formula: C17H22N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)CNC(=O)NCCC
InChI:   InChI=1/C17H22N4O3/c1-2-7-18-17(24)19-9-15-20-13-8-12(16(22)23)5-6-14(13)21(15)10-11-3-4-11/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,23)(H2,18,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.64485  SlogP: 2.8865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068248  Sterimol/B1: 2.65411  Sterimol/B2: 4.29482  Sterimol/B3: 4.7425
  Sterimol/B4: 6.54036  Sterimol/L: 18.8164 
 
 Surface and Volume Properties
  Accessible surface: 610.053  Positive charged surface: 409.797  Negative charged surface: 200.256  Volume: 323.75
  Hydrophobic surface: 364.56  Hydrophilic surface: 245.493
 
 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


MMs01188456
COMGENEX-ZINC06696655