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ENAMINE-ZINC06648183

 MMsINC code: MMs01689874
Type: Neutral
Formula: C21H22ClN5O
SMILES:   Clc1cc(NC(=O)c2n(cnc2)-c2ccccc2)c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C21H22ClN5O/c1-25-9-11-26(12-10-25)19-8-7-16(22)13-18(19)24-21(28)20-14-23-15-27(20)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.894 g/mol  logS: -4.53831  SlogP: 3.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234664  Sterimol/B1: 2.95288  Sterimol/B2: 3.35396  Sterimol/B3: 6.07485
  Sterimol/B4: 9.94645  Sterimol/L: 13.4848 
 
 Surface and Volume Properties
  Accessible surface: 590.541  Positive charged surface: 392.737  Negative charged surface: 197.804  Volume: 372.125
  Hydrophobic surface: 529.006  Hydrophilic surface: 61.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01689875
ENAMINE-ZINC06648183