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ENAMINE-ZINC03256887

 MMsINC code: MMs01334031
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1cc(NC(=O)C(N2C(=O)C3(NC2=O)CCCCCC3)C)ccc1
InChI:   InChI=1/C18H22ClN3O3/c1-12(15(23)20-14-8-6-7-13(19)11-14)22-16(24)18(21-17(22)25)9-4-2-3-5-10-18/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,23)(H,21,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -5.07878  SlogP: 3.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630377  Sterimol/B1: 2.19662  Sterimol/B2: 3.31048  Sterimol/B3: 4.4968
  Sterimol/B4: 8.79104  Sterimol/L: 16.6268 
 
 Surface and Volume Properties
  Accessible surface: 589.739  Positive charged surface: 330.634  Negative charged surface: 259.105  Volume: 329.875
  Hydrophobic surface: 481.213  Hydrophilic surface: 108.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.