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PUBCHEM-ZINC01479995

 MMsINC code: MMs02811839
Type: Neutral
Formula: C32H24ClN5O2
SMILES:   Clc1ccccc1COc1ccc(cc1)-c1nn(cc1\C=C(\C(=O)NCc1cccnc1)/C#N)-c
1ccccc1
InChI:   InChI=1/C32H24ClN5O2/c33-30-11-5-4-8-25(30)22-40-29-14-12-24(13-15-29)31-27(21-38(37-31)28-9-2-1-3-10-28)17-26(18-34)32(39)36-20-23-7-6-16-35-19-23/h1-17,19,21H,20,22H2,(H,36,39)/b26-17+

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Potential Energy
Epot(MMFF94)=140.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.03 g/mol  logS: -8.03521  SlogP: 6.92288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207798  Sterimol/B1: 2.42184  Sterimol/B2: 3.16182  Sterimol/B3: 3.92421
  Sterimol/B4: 14.4687  Sterimol/L: 22.5312 
 
 Surface and Volume Properties
  Accessible surface: 900.222  Positive charged surface: 470.403  Negative charged surface: 429.819  Volume: 515.75
  Hydrophobic surface: 755.563  Hydrophilic surface: 144.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.