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ENAMINE-ZINC03465200

 MMsINC code: MMs01459247
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccccc1CNC(=O)CN1C(=O)C(NC1=O)(CCC)c1ccccc1
InChI:   InChI=1/C21H22ClN3O3/c1-2-12-21(16-9-4-3-5-10-16)19(27)25(20(28)24-21)14-18(26)23-13-15-8-6-7-11-17(15)22/h3-11H,2,12-14H2,1H3,(H,23,26)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.52135  SlogP: 3.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761593  Sterimol/B1: 2.06836  Sterimol/B2: 4.27708  Sterimol/B3: 4.28856
  Sterimol/B4: 8.96814  Sterimol/L: 18.7981 
 
 Surface and Volume Properties
  Accessible surface: 660.486  Positive charged surface: 362.614  Negative charged surface: 297.872  Volume: 370.75
  Hydrophobic surface: 519.638  Hydrophilic surface: 140.848
 
 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.