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ASINEX-ZINC02274129

 MMsINC code: MMs00267179
Type: Neutral
Formula: C15H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)N1CCN(CC1)C)C
InChI:   InChI=1/C15H24N6O2/c1-4-5-6-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-9-7-18(2)8-10-20/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)=43.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -2.4144  SlogP: 1.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118605  Sterimol/B1: 2.45413  Sterimol/B2: 2.6648  Sterimol/B3: 4.57936
  Sterimol/B4: 10.6447  Sterimol/L: 14.5441 
 
 Surface and Volume Properties
  Accessible surface: 569.588  Positive charged surface: 474.708  Negative charged surface: 94.8801  Volume: 307.875
  Hydrophobic surface: 406.275  Hydrophilic surface: 163.313
 
 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


MMs00267180
ASINEX-ZINC02274129