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ASINEX-ZINC00780578

 MMsINC code: MMs00160423
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1ccc(N(C)C)cc1)Nc1cc2nc(C)c(nc2cc1)C
InChI:   InChI=1/C19H21N5O/c1-12-13(2)21-18-11-15(7-10-17(18)20-12)23-19(25)22-14-5-8-16(9-6-14)24(3)4/h5-11H,1-4H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -3.10544  SlogP: 3.95664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224565  Sterimol/B1: 2.55032  Sterimol/B2: 2.96362  Sterimol/B3: 3.9274
  Sterimol/B4: 6.0151  Sterimol/L: 20.0119 
 
 Surface and Volume Properties
  Accessible surface: 625.221  Positive charged surface: 443.073  Negative charged surface: 182.148  Volume: 328
  Hydrophobic surface: 527.41  Hydrophilic surface: 97.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.