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NCID-ZINC01650312

 MMsINC code: MMs02290053
Type: Neutral
Formula: C24H22Cl2N4O3
SMILES:   Clc1nc(Cl)nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C24H22Cl2N4O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-21-22(25)28-24(26)29-23(21)30/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.371 g/mol  logS: -8.75879  SlogP: 5.65954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871655  Sterimol/B1: 4.39016  Sterimol/B2: 4.52649  Sterimol/B3: 6.49205
  Sterimol/B4: 9.34503  Sterimol/L: 19.001 
 
 Surface and Volume Properties
  Accessible surface: 783.458  Positive charged surface: 407.555  Negative charged surface: 375.903  Volume: 428.125
  Hydrophobic surface: 703.364  Hydrophilic surface: 80.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.