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ASINEX-ZINC04910260

 MMsINC code: MMs00403424
Type: Ionized
Formula: C18H27N6O2+
SMILES:   O(CCn1nnnc1C[NH+]1CCC(NC(=O)Cc2ccccc2)CC1)C
InChI:   InChI=1/C18H26N6O2/c1-26-12-11-24-17(20-21-22-24)14-23-9-7-16(8-10-23)19-18(25)13-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,19,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -1.60531  SlogP: -0.24153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116837  Sterimol/B1: 2.47163  Sterimol/B2: 4.00301  Sterimol/B3: 6.095
  Sterimol/B4: 6.98712  Sterimol/L: 17.0553 
 
 Surface and Volume Properties
  Accessible surface: 658.726  Positive charged surface: 463.682  Negative charged surface: 161.257  Volume: 360.625
  Hydrophobic surface: 548.053  Hydrophilic surface: 110.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00403423
ASINEX-ZINC04910260