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ASINEX-ZINC00250809

 MMsINC code: MMs00099616
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCCN(C)C)C
InChI:   InChI=1/C15H26N6O2/c1-10(2)6-8-21-11-12(20(5)15(23)18-13(11)22)17-14(21)16-7-9-19(3)4/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)=-6.05738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -2.64983  SlogP: 1.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808674  Sterimol/B1: 2.14562  Sterimol/B2: 2.53023  Sterimol/B3: 4.4961
  Sterimol/B4: 11.3042  Sterimol/L: 14.9062 
 
 Surface and Volume Properties
  Accessible surface: 605.35  Positive charged surface: 493.457  Negative charged surface: 111.892  Volume: 320.125
  Hydrophobic surface: 416.715  Hydrophilic surface: 188.635
 
 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


MMs00099617
ASINEX-ZINC00250809