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CHEMDIV-ZINC05010878

 MMsINC code: MMs00978726
Type: Neutral
Formula: C21H22Cl2N2O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C(C)C)ccc1Cl
InChI:   InChI=1/C21H22Cl2N2O/c1-13(2)14-5-7-15(8-6-14)20-24-11-3-4-19(24)21(26)25(20)16-9-10-17(22)18(23)12-16/h5-10,12-13,19-20H,3-4,11H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.326 g/mol  logS: -6.70166  SlogP: 5.7221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132496  Sterimol/B1: 2.40017  Sterimol/B2: 5.0409  Sterimol/B3: 5.74675
  Sterimol/B4: 8.49833  Sterimol/L: 13.8323 
 
 Surface and Volume Properties
  Accessible surface: 622.436  Positive charged surface: 336.56  Negative charged surface: 285.875  Volume: 360.375
  Hydrophobic surface: 555.871  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.