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ENAMINE-ZINC05067730

 MMsINC code: MMs01581923
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1cc(ccc1)CN(CN1C(=O)C(NC1=O)(CCc1ccccc1)C)C
InChI:   InChI=1/C21H24ClN3O2/c1-21(12-11-16-7-4-3-5-8-16)19(26)25(20(27)23-21)15-24(2)14-17-9-6-10-18(22)13-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.49842  SlogP: 3.93897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102797  Sterimol/B1: 2.41252  Sterimol/B2: 4.22201  Sterimol/B3: 4.42388
  Sterimol/B4: 8.83042  Sterimol/L: 16.3949 
 
 Surface and Volume Properties
  Accessible surface: 657.502  Positive charged surface: 370.68  Negative charged surface: 286.822  Volume: 372.875
  Hydrophobic surface: 546.349  Hydrophilic surface: 111.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.