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ASINEX-ZINC00633258

 MMsINC code: MMs00143788
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)C)C
InChI:   InChI=1/C18H22N6O2/c1-21-8-10-23(11-9-21)17-19-15-14(16(25)20-18(26)22(15)2)24(17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -3.1381  SlogP: 1.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150359  Sterimol/B1: 2.31061  Sterimol/B2: 2.44593  Sterimol/B3: 4.83438
  Sterimol/B4: 10.4781  Sterimol/L: 14.5201 
 
 Surface and Volume Properties
  Accessible surface: 578.183  Positive charged surface: 437.592  Negative charged surface: 140.591  Volume: 333.125
  Hydrophobic surface: 434.496  Hydrophilic surface: 143.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00143789
ASINEX-ZINC00633258