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ENAMINE-ZINC03358265

 MMsINC code: MMs01394245
Type: Neutral
Formula: C18H26ClN4O3+
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(C[NH+](CC(=O)NC(C)C)CC)C1=O)C
InChI:   InChI=1/C18H25ClN4O3/c1-5-22(10-15(24)20-12(2)3)11-23-16(25)18(4,21-17(23)26)13-6-8-14(19)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,20,24)(H,21,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.81484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -3.59709  SlogP: 0.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895804  Sterimol/B1: 2.013  Sterimol/B2: 5.21512  Sterimol/B3: 5.82901
  Sterimol/B4: 5.91775  Sterimol/L: 17.7922 
 
 Surface and Volume Properties
  Accessible surface: 650.509  Positive charged surface: 396.268  Negative charged surface: 254.241  Volume: 366.625
  Hydrophobic surface: 450.181  Hydrophilic surface: 200.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01394246
ENAMINE-ZINC03358265