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ASINEX-ZINC01793038

 MMsINC code: MMs00257610
Type: Ionized
Formula: C15H25N6O4+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOC)N1CC[NH+](CC1)CCO)C
InChI:   InChI=1/C15H24N6O4/c1-18-12-11(13(23)17-15(18)24)21(8-10-25-2)14(16-12)20-5-3-19(4-6-20)7-9-22/h22H,3-10H2,1-2H3,(H,17,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.403 g/mol  logS: -1.28591  SlogP: -2.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929194  Sterimol/B1: 2.11719  Sterimol/B2: 2.62201  Sterimol/B3: 4.66563
  Sterimol/B4: 9.58662  Sterimol/L: 16.2685 
 
 Surface and Volume Properties
  Accessible surface: 586.294  Positive charged surface: 499.088  Negative charged surface: 87.2056  Volume: 327.75
  Hydrophobic surface: 366.517  Hydrophilic surface: 219.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00257609
ASINEX-ZINC01793038