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COMGENEX-ZINC06690462

 MMsINC code: MMs01185860
Type: Neutral
Formula: C17H24N4O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(O)=O)C
InChI:   InChI=1/C17H24N4O4/c1-10(2)18-17(24)19-11(3)15-20-13-9-12(16(22)23)5-6-14(13)21(15)7-8-25-4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)(H2,18,19,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.01245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -2.61143  SlogP: 2.5114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121032  Sterimol/B1: 4.49406  Sterimol/B2: 4.50736  Sterimol/B3: 4.75376
  Sterimol/B4: 8.6267  Sterimol/L: 17.5097 
 
 Surface and Volume Properties
  Accessible surface: 647.028  Positive charged surface: 453.755  Negative charged surface: 193.273  Volume: 335.75
  Hydrophobic surface: 407.534  Hydrophilic surface: 239.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01185861
COMGENEX-ZINC06690462