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CHEMSTAR-ZINC04112712

 MMsINC code: MMs01105355
Type: Neutral
Formula: C28H21ClN2O
SMILES:   Clc1ccccc1COc1cc(ccc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H21ClN2O/c29-25-17-8-7-14-23(25)19-32-24-16-9-15-22(18-24)28-30-26(20-10-3-1-4-11-20)27(31-28)21-12-5-2-6-13-21/h1-18H,19H2,(H,30,31)

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Potential Energy
Epot(MMFF94)=109.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.942 g/mol  logS: -10.0177  SlogP: 7.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143496  Sterimol/B1: 2.89902  Sterimol/B2: 3.09399  Sterimol/B3: 4.19629
  Sterimol/B4: 8.30641  Sterimol/L: 20.8969 
 
 Surface and Volume Properties
  Accessible surface: 739.217  Positive charged surface: 383.669  Negative charged surface: 355.548  Volume: 426
  Hydrophobic surface: 714.401  Hydrophilic surface: 24.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.