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CHEMDIV-ZINC04921052

 MMsINC code: MMs00967761
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(C)C)cc2)c(OC)cc1
InChI:   InChI=1/C21H24ClN3O2/c1-23(2)16-9-6-14(7-10-16)20-24-12-4-5-17(24)21(26)25(20)18-13-15(22)8-11-19(18)27-3/h6-11,13,17,20H,4-5,12H2,1-3H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.4408  SlogP: 4.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260698  Sterimol/B1: 4.71021  Sterimol/B2: 5.59584  Sterimol/B3: 5.77202
  Sterimol/B4: 6.65378  Sterimol/L: 13.3313 
 
 Surface and Volume Properties
  Accessible surface: 616.734  Positive charged surface: 435.843  Negative charged surface: 180.891  Volume: 365
  Hydrophobic surface: 573.099  Hydrophilic surface: 43.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.