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ENAMINE-ZINC03461045

 MMsINC code: MMs01457153
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C
InChI:   InChI=1/C21H22ClN3O3/c1-14-3-7-16(8-4-14)21(2)19(27)25(20(28)24-21)13-18(26)23-12-11-15-5-9-17(22)10-6-15/h3-10H,11-13H2,1-2H3,(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)=60.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.33975  SlogP: 3.08579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484218  Sterimol/B1: 2.84443  Sterimol/B2: 3.63923  Sterimol/B3: 4.48534
  Sterimol/B4: 5.35927  Sterimol/L: 22.2427 
 
 Surface and Volume Properties
  Accessible surface: 687.15  Positive charged surface: 371.09  Negative charged surface: 316.06  Volume: 373.875
  Hydrophobic surface: 539.622  Hydrophilic surface: 147.528
 
 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.