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MAYBRIDGE-ZINC01037321

 MMsINC code: MMs02152141
Type: Neutral
Formula: C20H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H19Cl2N3O/c1-20(2,3)13-6-4-12(5-7-13)17-11-18(25-24-17)23-19(26)15-9-8-14(21)10-16(15)22/h4-11H,1-3H3,(H2,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.298 g/mol  logS: -7.98551  SlogP: 5.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172027  Sterimol/B1: 2.37523  Sterimol/B2: 4.874  Sterimol/B3: 4.97343
  Sterimol/B4: 5.06997  Sterimol/L: 20.3846 
 
 Surface and Volume Properties
  Accessible surface: 633.465  Positive charged surface: 303.248  Negative charged surface: 330.217  Volume: 354.5
  Hydrophobic surface: 491.119  Hydrophilic surface: 142.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.