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CHEMDIV-ZINC04971015

 MMsINC code: MMs00976055
Type: Neutral
Formula: C24H20ClN3O2
SMILES:   Clc1ccccc1-c1oc(C)c(n1)Cn1cccc1C=1OCC(N=1)c1ccccc1
InChI:   InChI=1/C24H20ClN3O2/c1-16-20(26-23(30-16)18-10-5-6-11-19(18)25)14-28-13-7-12-22(28)24-27-21(15-29-24)17-8-3-2-4-9-17/h2-13,21H,14-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.896 g/mol  logS: -6.73696  SlogP: 6.03322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286256  Sterimol/B1: 2.27598  Sterimol/B2: 2.92205  Sterimol/B3: 8.55268
  Sterimol/B4: 9.42317  Sterimol/L: 14.3059 
 
 Surface and Volume Properties
  Accessible surface: 665.138  Positive charged surface: 387.569  Negative charged surface: 277.57  Volume: 393.625
  Hydrophobic surface: 609.647  Hydrophilic surface: 55.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.