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ASINEX-ZINC04875267

 MMsINC code: MMs00392150
Type: Ionized
Formula: C18H29N6+
SMILES:   [NH+]1(CCN(CC1)C)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C18H28N6/c1-3-7-17(23-14-12-22(2)13-15-23)18-19-20-21-24(18)11-10-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.472 g/mol  logS: -1.82865  SlogP: 0.94917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146312  Sterimol/B1: 2.15084  Sterimol/B2: 4.37474  Sterimol/B3: 5.30393
  Sterimol/B4: 8.30918  Sterimol/L: 16.8669 
 
 Surface and Volume Properties
  Accessible surface: 616.762  Positive charged surface: 427.288  Negative charged surface: 156.104  Volume: 350.125
  Hydrophobic surface: 546.641  Hydrophilic surface: 70.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00392148
ASINEX-ZINC04875267