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ASINEX-ZINC04454262

 MMsINC code: MMs00338277
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(Nc1cc2nc3n(CCN(C3)C3CCCCC3)c2cc1)CC
InChI:   InChI=1/C19H26N4O/c1-2-19(24)20-14-8-9-17-16(12-14)21-18-13-22(10-11-23(17)18)15-6-4-3-5-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.43306  SlogP: 4.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336444  Sterimol/B1: 2.20041  Sterimol/B2: 3.50009  Sterimol/B3: 3.90801
  Sterimol/B4: 7.13432  Sterimol/L: 19.0098 
 
 Surface and Volume Properties
  Accessible surface: 600.115  Positive charged surface: 451.975  Negative charged surface: 148.14  Volume: 327.375
  Hydrophobic surface: 501.88  Hydrophilic surface: 98.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00338278
ASINEX-ZINC04454262