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COMGENEX-ZINC06690429

 MMsINC code: MMs01185801
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)CC)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C17H21N3O4/c1-2-16(21)18-9-15-19-13-8-11(17(22)23)5-6-14(13)20(15)10-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,21)(H,22,23)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -2.81054  SlogP: 1.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763769  Sterimol/B1: 2.28519  Sterimol/B2: 2.49526  Sterimol/B3: 4.75166
  Sterimol/B4: 8.24065  Sterimol/L: 16.2167 
 
 Surface and Volume Properties
  Accessible surface: 564.541  Positive charged surface: 352.341  Negative charged surface: 212.2  Volume: 310.875
  Hydrophobic surface: 378.342  Hydrophilic surface: 186.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01185800
COMGENEX-ZINC06690429