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PUBCHEM-ZINC00598829

 MMsINC code: MMs02711418
Type: Ionized
Formula: C26H27ClN3+
SMILES:   Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CC[NH+](CC1)Cc1cc(cnc1)C
InChI:   InChI=1/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.976 g/mol  logS: -4.26917  SlogP: 4.30145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117829  Sterimol/B1: 2.85309  Sterimol/B2: 5.3585  Sterimol/B3: 5.58658
  Sterimol/B4: 7.72755  Sterimol/L: 16.8096 
 
 Surface and Volume Properties
  Accessible surface: 702.377  Positive charged surface: 472.639  Negative charged surface: 229.739  Volume: 417.5
  Hydrophobic surface: 654.996  Hydrophilic surface: 47.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs02711417
PUBCHEM-ZINC00598829