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NCID-ZINC04726532

 MMsINC code: MMs02398499
Type: Ionized
Formula: C25H35ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCC[NH+](CC)CC)c2cc1
InChI:   InChI=1/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.028 g/mol  logS: -6.25145  SlogP: 5.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253888  Sterimol/B1: 2.32069  Sterimol/B2: 4.96915  Sterimol/B3: 6.71823
  Sterimol/B4: 8.78766  Sterimol/L: 20.3457 
 
 Surface and Volume Properties
  Accessible surface: 807.23  Positive charged surface: 565.732  Negative charged surface: 231.422  Volume: 448.25
  Hydrophobic surface: 694.157  Hydrophilic surface: 113.073
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02398498
NCID-ZINC04726532