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ASINEX-ZINC04850127

 MMsINC code: MMs00381171
Type: Ionized
Formula: C23H37N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C)C1CCCCC1
InChI:   InChI=1/C23H36N6/c1-18-10-12-19(13-11-18)21(22-24-25-26-29(22)23(2,3)4)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.591 g/mol  logS: -3.64967  SlogP: 2.76612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934711  Sterimol/B1: 2.24831  Sterimol/B2: 3.46192  Sterimol/B3: 5.13567
  Sterimol/B4: 11.1181  Sterimol/L: 16.7294 
 
 Surface and Volume Properties
  Accessible surface: 693.502  Positive charged surface: 496.161  Negative charged surface: 164.016  Volume: 426.625
  Hydrophobic surface: 613.289  Hydrophilic surface: 80.213
 
 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:


MMs00381169
ASINEX-ZINC04850127