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ENAMINE-ZINC03358265

 MMsINC code: MMs01394246
Type: Tautomer
Formula: C18H25ClN4O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CN(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)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.876 g/mol  logS: -3.62148  SlogP: 2.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087162  Sterimol/B1: 2.33005  Sterimol/B2: 3.40139  Sterimol/B3: 4.65583
  Sterimol/B4: 8.89874  Sterimol/L: 18.771 
 
 Surface and Volume Properties
  Accessible surface: 645.149  Positive charged surface: 385.934  Negative charged surface: 259.215  Volume: 359.875
  Hydrophobic surface: 457.243  Hydrophilic surface: 187.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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MMs01394245
ENAMINE-ZINC03358265