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ENAMINE-ZINC03532236

 MMsINC code: MMs01494328
Type: Neutral
Formula: C17H21ClN4O4
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NCC(C)C)C1=O)C
InChI:   InChI=1/C17H21ClN4O4/c1-10(2)8-19-15(25)20-13(23)9-22-14(24)17(3,21-16(22)26)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,21,26)(H2,19,20,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.832 g/mol  logS: -3.99574  SlogP: 1.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463925  Sterimol/B1: 2.64127  Sterimol/B2: 3.76701  Sterimol/B3: 4.55176
  Sterimol/B4: 5.41291  Sterimol/L: 21.1379 
 
 Surface and Volume Properties
  Accessible surface: 640.456  Positive charged surface: 366.543  Negative charged surface: 273.913  Volume: 338.25
  Hydrophobic surface: 406.23  Hydrophilic surface: 234.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.