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ASINEX-ZINC00180632

 MMsINC code: MMs00086067
Type: Ionized
Formula: C15H25N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CC[NH2+]CC1)C
InChI:   InChI=1/C15H24N6O2/c1-10(2)4-7-21-11-12(19(3)15(23)18-13(11)22)17-14(21)20-8-5-16-6-9-20/h10,16H,4-9H2,1-3H3,(H,18,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.64342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.77428  SlogP: -0.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149142  Sterimol/B1: 2.15924  Sterimol/B2: 3.23799  Sterimol/B3: 4.23947
  Sterimol/B4: 8.92696  Sterimol/L: 13.2018 
 
 Surface and Volume Properties
  Accessible surface: 551.862  Positive charged surface: 446.507  Negative charged surface: 105.355  Volume: 313.75
  Hydrophobic surface: 313.541  Hydrophilic surface: 238.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00086066
ASINEX-ZINC00180632