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ASINEX-ZINC00416765

 MMsINC code: MMs00131711
Type: Ionized
Formula: C19H29N6+
SMILES:   [NH+]1(CCN(CC1)Cc1nnnn1CCc1ccccc1)C1CCCC1
InChI:   InChI=1/C19H28N6/c1-2-6-17(7-3-1)10-11-25-19(20-21-22-25)16-23-12-14-24(15-13-23)18-8-4-5-9-18/h1-3,6-7,18H,4-5,8-16H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.483 g/mol  logS: -1.74037  SlogP: 1.09167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814012  Sterimol/B1: 2.50008  Sterimol/B2: 3.24694  Sterimol/B3: 4.25237
  Sterimol/B4: 9.52803  Sterimol/L: 17.0104 
 
 Surface and Volume Properties
  Accessible surface: 637.386  Positive charged surface: 438.164  Negative charged surface: 165.902  Volume: 357.5
  Hydrophobic surface: 573.161  Hydrophilic surface: 64.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00131709
ASINEX-ZINC00416765