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ENAMINE-ZINC03595059

 MMsINC code: MMs01519675
Type: Neutral
Formula: C17H21Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)NC(CCC)C)C1=O)C
InChI:   InChI=1/C17H21Cl2N3O3/c1-4-5-10(2)20-14(23)9-22-15(24)17(3,21-16(22)25)12-7-6-11(18)8-13(12)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,23)(H,21,25)/t10-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.279 g/mol  logS: -5.14216  SlogP: 3.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065712  Sterimol/B1: 2.5352  Sterimol/B2: 3.82474  Sterimol/B3: 4.39642
  Sterimol/B4: 6.19188  Sterimol/L: 19.0065 
 
 Surface and Volume Properties
  Accessible surface: 622.097  Positive charged surface: 336.146  Negative charged surface: 285.952  Volume: 340.5
  Hydrophobic surface: 451.236  Hydrophilic surface: 170.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.