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PEAKDALE-ZINC01502729

 MMsINC code: MMs02612879
Type: Neutral
Formula: C22H22ClN5O
SMILES:   Clc1ccc(cc1)-c1cnc(nc1)N1CCC(CC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H22ClN5O/c23-19-6-4-16(5-7-19)18-13-26-22(27-14-18)28-11-8-17(9-12-28)21(29)25-15-20-3-1-2-10-24-20/h1-7,10,13-14,17H,8-9,11-12,15H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.905 g/mol  logS: -5.12167  SlogP: 3.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278003  Sterimol/B1: 2.41172  Sterimol/B2: 3.61044  Sterimol/B3: 4.7827
  Sterimol/B4: 5.75796  Sterimol/L: 22.9838 
 
 Surface and Volume Properties
  Accessible surface: 705.814  Positive charged surface: 446.713  Negative charged surface: 247.17  Volume: 383.625
  Hydrophobic surface: 617.485  Hydrophilic surface: 88.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.