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NCID-ZINC05833776

 MMsINC code: MMs02504190
Type: Neutral
Formula: C24H23ClN4O3
SMILES:   Clc1ncnc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C24H23ClN4O3/c1-15-3-7-17(8-4-15)30-12-20-19(31-18-9-5-16(2)6-10-18)11-21(32-20)29-14-28-22-23(25)26-13-27-24(22)29/h3-10,13-14,19-21H,11-12H2,1-2H3/t19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -7.42276  SlogP: 5.00614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533416  Sterimol/B1: 3.6411  Sterimol/B2: 4.5737  Sterimol/B3: 6.63038
  Sterimol/B4: 8.48002  Sterimol/L: 18.0502 
 
 Surface and Volume Properties
  Accessible surface: 737.627  Positive charged surface: 427.074  Negative charged surface: 310.552  Volume: 415.25
  Hydrophobic surface: 623.819  Hydrophilic surface: 113.808
 
 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.