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PUBCHEM-ZINC05476345

 MMsINC code: MMs03280134
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C25H24N2O3/c1-4-16(2)17-11-12-23-22(15-17)27-25(30-23)19-8-5-9-20(13-19)26-24(28)18-7-6-10-21(14-18)29-3/h5-16H,4H2,1-3H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.7405  SlogP: 6.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198565  Sterimol/B1: 2.32603  Sterimol/B2: 4.84112  Sterimol/B3: 4.85699
  Sterimol/B4: 8.45896  Sterimol/L: 21.0614 
 
 Surface and Volume Properties
  Accessible surface: 730.496  Positive charged surface: 466.507  Negative charged surface: 263.989  Volume: 394.25
  Hydrophobic surface: 602.417  Hydrophilic surface: 128.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.