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NCID-ZINC04416435

 MMsINC code: MMs02386239
Type: Ionized
Formula: C26H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(CC[NH+](C)C)c3ccccc3)c2cc1
InChI:   InChI=1/C26H28ClN3O/c1-30(2)14-13-19(18-7-5-4-6-8-18)17-28-26-22-11-9-20(27)15-25(22)29-24-12-10-21(31-3)16-23(24)26/h4-12,15-16,19H,13-14,17H2,1-3H3,(H,28,29)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.991 g/mol  logS: -6.18043  SlogP: 4.7803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118569  Sterimol/B1: 2.19913  Sterimol/B2: 6.87876  Sterimol/B3: 7.04961
  Sterimol/B4: 8.81376  Sterimol/L: 16.4448 
 
 Surface and Volume Properties
  Accessible surface: 731.417  Positive charged surface: 504.644  Negative charged surface: 218.158  Volume: 439.75
  Hydrophobic surface: 636.871  Hydrophilic surface: 94.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02386238
NCID-ZINC04416435