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ASINEX-ZINC04502245

 MMsINC code: MMs00344041
Type: Ionized
Formula: C19H21N4O3-
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)CCCC(=O)[O-]
InChI:   InChI=1/C19H22N4O3/c1-3-9-23-19-14(11-13-8-7-12(2)10-15(13)20-19)18(22-23)21-16(24)5-4-6-17(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)(H,21,22,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -5.12536  SlogP: 2.42802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018458  Sterimol/B1: 2.08979  Sterimol/B2: 2.44171  Sterimol/B3: 3.21352
  Sterimol/B4: 11.0531  Sterimol/L: 19.4873 
 
 Surface and Volume Properties
  Accessible surface: 658.53  Positive charged surface: 412.727  Negative charged surface: 235.446  Volume: 338.75
  Hydrophobic surface: 461.113  Hydrophilic surface: 197.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00344040
ASINEX-ZINC04502245