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NCID-ZINC05121134

 MMsINC code: MMs02443347
Type: Neutral
Formula: C31H28Cl2N4O
SMILES:   Clc1ccc(cc1)\C=C/c1nc(nc(Nc2cc(CN3CCCC3)c(O)cc2)c1)\C=C/c1cc
c(Cl)cc1
InChI:   InChI=1/C31H28Cl2N4O/c32-25-9-3-22(4-10-25)7-13-28-20-31(36-30(34-28)16-8-23-5-11-26(33)12-6-23)35-27-14-15-29(38)24(19-27)21-37-17-1-2-18-37/h3-16,19-20,38H,1-2,17-18,21H2,(H,34,35,36)/b13-7-,16-8-

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Potential Energy
Epot(MMFF94)=141.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.498 g/mol  logS: -8.22908  SlogP: 8.4356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149927  Sterimol/B1: 2.46083  Sterimol/B2: 4.11566  Sterimol/B3: 5.1254
  Sterimol/B4: 11.1014  Sterimol/L: 15.9234 
 
 Surface and Volume Properties
  Accessible surface: 772.165  Positive charged surface: 418.631  Negative charged surface: 353.533  Volume: 514.25
  Hydrophobic surface: 691.795  Hydrophilic surface: 80.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02443348
NCID-ZINC05121134