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ASINEX-ZINC04316546

 MMsINC code: MMs00325288
Type: Neutral
Formula: C15H24N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOC)N1CCN(CC1)CC)C
InChI:   InChI=1/C15H24N6O3/c1-4-19-5-7-20(8-6-19)14-16-12-11(21(14)9-10-24-3)13(22)17-15(23)18(12)2/h4-10H2,1-3H3,(H,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -1.84005  SlogP: 0.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103438  Sterimol/B1: 2.31292  Sterimol/B2: 4.81863  Sterimol/B3: 4.91747
  Sterimol/B4: 8.5035  Sterimol/L: 15.5998 
 
 Surface and Volume Properties
  Accessible surface: 592.997  Positive charged surface: 498.517  Negative charged surface: 94.4804  Volume: 317.625
  Hydrophobic surface: 420.646  Hydrophilic surface: 172.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00325289
ASINEX-ZINC04316546