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CHEMDIV-ZINC06772781

 MMsINC code: MMs01020381
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCc1cc(OC)ccc1)C)C
InChI:   InChI=1/C23H21ClN4O2/c1-14-11-18(23(29)25-13-16-7-6-8-17(12-16)30-3)21-15(2)27-28(22(21)26-14)20-10-5-4-9-19(20)24/h4-12H,13H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=113.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.68987  SlogP: 4.89574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905722  Sterimol/B1: 1.99977  Sterimol/B2: 4.35015  Sterimol/B3: 4.88668
  Sterimol/B4: 9.04048  Sterimol/L: 19.9443 
 
 Surface and Volume Properties
  Accessible surface: 705.291  Positive charged surface: 421.683  Negative charged surface: 278.491  Volume: 395.625
  Hydrophobic surface: 647.816  Hydrophilic surface: 57.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.