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ENAMINE-ZINC04469672

 MMsINC code: MMs01539858
Type: Neutral
Formula: C19H24ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCCCC2)C
InChI:   InChI=1/C19H24ClN3O3/c1-13(14-7-6-8-15(20)11-14)21-16(24)12-23-17(25)19(22-18(23)26)9-4-2-3-5-10-19/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,21,24)(H,22,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -5.02282  SlogP: 3.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641454  Sterimol/B1: 2.01229  Sterimol/B2: 3.15593  Sterimol/B3: 5.81532
  Sterimol/B4: 6.10173  Sterimol/L: 18.4329 
 
 Surface and Volume Properties
  Accessible surface: 622.829  Positive charged surface: 357.389  Negative charged surface: 265.44  Volume: 346.125
  Hydrophobic surface: 495.593  Hydrophilic surface: 127.236
 
 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.