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IBS-ZINC05461382

 MMsINC code: MMs01950736
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C(C)C)NCCN(CC)CC)C
InChI:   InChI=1/C15H26N6O2/c1-6-20(7-2)9-8-16-14-17-12-11(21(14)10(3)4)13(22)18-15(23)19(12)5/h10H,6-9H2,1-5H3,(H,16,17)(H,18,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.91258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -2.39925  SlogP: 1.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783988  Sterimol/B1: 2.22681  Sterimol/B2: 4.69663  Sterimol/B3: 5.61403
  Sterimol/B4: 6.66093  Sterimol/L: 15.1407 
 
 Surface and Volume Properties
  Accessible surface: 599.168  Positive charged surface: 448.524  Negative charged surface: 150.644  Volume: 319.375
  Hydrophobic surface: 370.758  Hydrophilic surface: 228.41
 
 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


MMs01950737
IBS-ZINC05461382