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CHEMDIV-ZINC02470492

 MMsINC code: MMs00879160
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1cc(ccc1OC)C(Nc1nccc(c1)C)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H25N3O3/c1-15-11-12-26-22(13-15)28-23(18-8-10-20(30-3)21(14-18)31-4)19-9-7-17-6-5-16(2)27-24(17)25(19)29/h5-14,23,29H,1-4H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.88492  SlogP: 5.26644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299197  Sterimol/B1: 4.02131  Sterimol/B2: 4.1691  Sterimol/B3: 6.58805
  Sterimol/B4: 10.8303  Sterimol/L: 14.9793 
 
 Surface and Volume Properties
  Accessible surface: 712.977  Positive charged surface: 505.126  Negative charged surface: 202.848  Volume: 406.75
  Hydrophobic surface: 625.532  Hydrophilic surface: 87.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.