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ASINEX-ZINC04601207

 MMsINC code: MMs00355254
Type: Ionized
Formula: C26H42N3O+
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+](CCCC)CCCC
InChI:   InChI=1/C26H41N3O/c1-5-9-16-23-21(14-8-4)26(22-15-12-13-17-24(22)27-23)28-25(30)20-29(18-10-6-2)19-11-7-3/h12-13,15,17H,5-11,14,16,18-20H2,1-4H3,(H,27,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.642 g/mol  logS: -6.87392  SlogP: 4.95344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118589  Sterimol/B1: 3.87892  Sterimol/B2: 4.389  Sterimol/B3: 5.19433
  Sterimol/B4: 10.2242  Sterimol/L: 17.951 
 
 Surface and Volume Properties
  Accessible surface: 801.283  Positive charged surface: 591.368  Negative charged surface: 203.947  Volume: 466.875
  Hydrophobic surface: 679.631  Hydrophilic surface: 121.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs00355253
ASINEX-ZINC04601207