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ENAMINE-ZINC03378647

 MMsINC code: MMs01405501
Type: Neutral
Formula: C21H27ClN3O3+
SMILES:   Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)NCC([NH+](C)C)c1occc1
InChI:   InChI=1/C21H26ClN3O3/c1-24(2)18(19-6-4-12-28-19)13-23-20(26)16-5-3-11-25(14-16)21(27)15-7-9-17(22)10-8-15/h4,6-10,12,16,18H,3,5,11,13-14H2,1-2H3,(H,23,26)/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -4.03371  SlogP: 1.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708427  Sterimol/B1: 2.97583  Sterimol/B2: 4.54455  Sterimol/B3: 5.59138
  Sterimol/B4: 5.61263  Sterimol/L: 19.6173 
 
 Surface and Volume Properties
  Accessible surface: 682.595  Positive charged surface: 439.727  Negative charged surface: 242.868  Volume: 393.125
  Hydrophobic surface: 565.309  Hydrophilic surface: 117.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01405502
ENAMINE-ZINC03378647