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CHEMDIV-ZINC04921081

 MMsINC code: MMs00967777
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(CC)CC)cc2)ccc1
InChI:   InChI=1/C22H26ClN3O/c1-3-24(4-2)18-12-10-16(11-13-18)21-25-14-6-9-20(25)22(27)26(21)19-8-5-7-17(23)15-19/h5,7-8,10-13,15,20-21H,3-4,6,9,14H2,1-2H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -5.04484  SlogP: 4.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184393  Sterimol/B1: 2.52884  Sterimol/B2: 4.05077  Sterimol/B3: 6.75216
  Sterimol/B4: 8.43107  Sterimol/L: 13.9492 
 
 Surface and Volume Properties
  Accessible surface: 616.903  Positive charged surface: 392.965  Negative charged surface: 223.938  Volume: 374.375
  Hydrophobic surface: 519.852  Hydrophilic surface: 97.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.