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CHEMDIV-ZINC04715747

 MMsINC code: MMs00943884
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1c2c(C3N(N=C(C3)c3cccnc3)C1c1ccc(OCC)cc1)cccc2OC
InChI:   InChI=1/C24H23N3O3/c1-3-29-18-11-9-16(10-12-18)24-27-21(14-20(26-27)17-6-5-13-25-15-17)19-7-4-8-22(28-2)23(19)30-24/h4-13,15,21,24H,3,14H2,1-2H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.37377  SlogP: 4.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124388  Sterimol/B1: 2.50528  Sterimol/B2: 3.58528  Sterimol/B3: 5.00837
  Sterimol/B4: 11.0423  Sterimol/L: 17.7928 
 
 Surface and Volume Properties
  Accessible surface: 687.484  Positive charged surface: 492.171  Negative charged surface: 195.313  Volume: 389.75
  Hydrophobic surface: 612.092  Hydrophilic surface: 75.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.