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ASINEX-ZINC04316567

 MMsINC code: MMs00325314
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCNCC1)C
InChI:   InChI=1/C18H22N6O2/c1-12-5-3-4-6-13(12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -3.48107  SlogP: 1.21542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213046  Sterimol/B1: 2.80587  Sterimol/B2: 3.88382  Sterimol/B3: 4.92467
  Sterimol/B4: 9.17059  Sterimol/L: 12.6034 
 
 Surface and Volume Properties
  Accessible surface: 561.895  Positive charged surface: 421.103  Negative charged surface: 140.792  Volume: 332.5
  Hydrophobic surface: 401.831  Hydrophilic surface: 160.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00325315
ASINEX-ZINC04316567