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MAYBRIDGE-ZINC04307395

 MMsINC code: MMs02165052
Type: Tautomer
Formula: C23H23Cl2N3
SMILES:   Clc1ccc(cc1)CN1CCCN(Cc2ccc(Cl)cc2)C1c1cccnc1
InChI:   InChI=1/C23H23Cl2N3/c24-21-8-4-18(5-9-21)16-27-13-2-14-28(17-19-6-10-22(25)11-7-19)23(27)20-3-1-12-26-15-20/h1,3-12,15,23H,2,13-14,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.364 g/mol  logS: -5.1318  SlogP: 6.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159848  Sterimol/B1: 3.35466  Sterimol/B2: 4.12225  Sterimol/B3: 4.99521
  Sterimol/B4: 8.629  Sterimol/L: 18.1685 
 
 Surface and Volume Properties
  Accessible surface: 647.643  Positive charged surface: 360.029  Negative charged surface: 287.614  Volume: 391.625
  Hydrophobic surface: 622.848  Hydrophilic surface: 24.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02165051
MAYBRIDGE-ZINC04307395