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ASINEX-ZINC03212958

 MMsINC code: MMs00288323
Type: Neutral
Formula: C14H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)N1CCNCC1)C
InChI:   InChI=1/C14H22N6O2/c1-3-4-7-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-8-5-15-6-9-19/h15H,3-9H2,1-2H3,(H,17,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -2.28345  SlogP: 0.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144433  Sterimol/B1: 2.25302  Sterimol/B2: 2.72969  Sterimol/B3: 4.49795
  Sterimol/B4: 9.6576  Sterimol/L: 12.7241 
 
 Surface and Volume Properties
  Accessible surface: 547.702  Positive charged surface: 446.838  Negative charged surface: 100.864  Volume: 289.375
  Hydrophobic surface: 356.301  Hydrophilic surface: 191.401
 
 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


MMs00288324
ASINEX-ZINC03212958