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CHEMDIV-ZINC05011219

 MMsINC code: MMs00978834
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C(C)C)ccc1
InChI:   InChI=1/C21H23ClN2O/c1-14(2)15-8-10-16(11-9-15)20-23-12-4-7-19(23)21(25)24(20)18-6-3-5-17(22)13-18/h3,5-6,8-11,13-14,19-20H,4,7,12H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.96737  SlogP: 5.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132683  Sterimol/B1: 2.39985  Sterimol/B2: 4.9564  Sterimol/B3: 5.7543
  Sterimol/B4: 7.38599  Sterimol/L: 13.8649 
 
 Surface and Volume Properties
  Accessible surface: 600.952  Positive charged surface: 352.117  Negative charged surface: 248.835  Volume: 347.5
  Hydrophobic surface: 534.387  Hydrophilic surface: 66.565
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.