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COMGENEX-ZINC06690725

 MMsINC code: MMs01186224
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C)C(C)C
InChI:   InChI=1/C16H21N3O3/c1-5-19-13-7-6-11(16(21)22)8-12(13)18-15(19)14(9(2)3)17-10(4)20/h6-9,14H,5H2,1-4H3,(H,17,20)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.71126  SlogP: 2.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142958  Sterimol/B1: 2.47143  Sterimol/B2: 4.17293  Sterimol/B3: 4.53932
  Sterimol/B4: 8.018  Sterimol/L: 15.3093 
 
 Surface and Volume Properties
  Accessible surface: 542.508  Positive charged surface: 340.982  Negative charged surface: 201.526  Volume: 297.25
  Hydrophobic surface: 338.958  Hydrophilic surface: 203.55
 
 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


MMs01186225
COMGENEX-ZINC06690725