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ASINEX-ZINC04487333

 MMsINC code: MMs00340956
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C(NCCNC(=O)c1ccncc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H19N3O2/c1-12-3-4-15(11-13(12)2)17(22)20-10-9-19-16(21)14-5-7-18-8-6-14/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.16118  SlogP: 1.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569107  Sterimol/B1: 2.3774  Sterimol/B2: 2.51192  Sterimol/B3: 2.85283
  Sterimol/B4: 5.35259  Sterimol/L: 19.4474 
 
 Surface and Volume Properties
  Accessible surface: 581.369  Positive charged surface: 378.809  Negative charged surface: 202.56  Volume: 294.5
  Hydrophobic surface: 478.696  Hydrophilic surface: 102.673
 
 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.