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CHEMBRIDGE-ZINC02912087

 MMsINC code: MMs00740793
Type: Neutral
Formula: C29H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1c(cccc1OC)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc
1
InChI:   InChI=1/C29H22Cl2N2O2/c1-34-25-14-8-13-23(28(25)35-18-21-15-16-22(30)17-24(21)31)29-32-26(19-9-4-2-5-10-19)27(33-29)20-11-6-3-7-12-20/h2-17H,18H2,1H3,(H,32,33)

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Potential Energy
Epot(MMFF94)=126.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.413 g/mol  logS: -10.8024  SlogP: 8.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717591  Sterimol/B1: 3.44607  Sterimol/B2: 4.97436  Sterimol/B3: 5.46001
  Sterimol/B4: 10.2191  Sterimol/L: 17.2141 
 
 Surface and Volume Properties
  Accessible surface: 744.216  Positive charged surface: 402.105  Negative charged surface: 342.111  Volume: 465.875
  Hydrophobic surface: 722.113  Hydrophilic surface: 22.103
 
 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: no related molecules available.