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ENAMINE-ZINC02651766

 MMsINC code: MMs01275894
Type: Ionized
Formula: C21H26Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1NC(=O)C[NH+](CCC)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H25Cl2N3O2/c1-4-9-26(12-20(27)24-18-7-5-14(2)10-15(18)3)13-21(28)25-19-8-6-16(22)11-17(19)23/h5-8,10-11H,4,9,12-13H2,1-3H3,(H,24,27)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.364 g/mol  logS: -6.08885  SlogP: 3.48234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956785  Sterimol/B1: 2.05022  Sterimol/B2: 3.3834  Sterimol/B3: 5.13505
  Sterimol/B4: 12.4907  Sterimol/L: 18.967 
 
 Surface and Volume Properties
  Accessible surface: 741.831  Positive charged surface: 408.863  Negative charged surface: 332.968  Volume: 407.375
  Hydrophobic surface: 658.019  Hydrophilic surface: 83.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01275893
ENAMINE-ZINC02651766