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COMGENEX-ZINC06690425

 MMsINC code: MMs01185792
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)C(C)C
InChI:   InChI=1/C17H23N3O3/c1-5-11(4)20-14-7-6-12(17(22)23)8-13(14)19-15(20)9-18-16(21)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,21)(H,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.91303  SlogP: 3.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968508  Sterimol/B1: 2.20147  Sterimol/B2: 2.53007  Sterimol/B3: 5.03294
  Sterimol/B4: 8.95098  Sterimol/L: 16.8414 
 
 Surface and Volume Properties
  Accessible surface: 578.554  Positive charged surface: 369.746  Negative charged surface: 208.808  Volume: 315.375
  Hydrophobic surface: 342.717  Hydrophilic surface: 235.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01185793
COMGENEX-ZINC06690425