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ENAMINE-ZINC03378646

 MMsINC code: MMs01405499
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6687 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: 0.0695057  Sterimol/B1: 2.31497  Sterimol/B2: 3.85164  Sterimol/B3: 5.483
  Sterimol/B4: 6.06674  Sterimol/L: 21.5162 
 
 Surface and Volume Properties
  Accessible surface: 690.695  Positive charged surface: 448.371  Negative charged surface: 242.325  Volume: 388.625
  Hydrophobic surface: 594.669  Hydrophilic surface: 96.026
 
 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


MMs01405500
ENAMINE-ZINC03378646