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PUBCHEM-ZINC06024235

 MMsINC code: MMs03499070
Type: Tautomer
Formula: C24H24N2O3
SMILES:   O=C1C2C(N=C(C)C(C(OCCc3ccccc3)=O)C2c2ccncc2)=CCC1
InChI:   InChI=1/C24H24N2O3/c1-16-21(24(28)29-15-12-17-6-3-2-4-7-17)22(18-10-13-25-14-11-18)23-19(26-16)8-5-9-20(23)27/h2-4,6-8,10-11,13-14,21-23H,5,9,12,15H2,1H3/t21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -3.18455  SlogP: 3.90477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235531  Sterimol/B1: 2.35924  Sterimol/B2: 2.42905  Sterimol/B3: 7.74719
  Sterimol/B4: 9.22283  Sterimol/L: 15.6311 
 
 Surface and Volume Properties
  Accessible surface: 640.55  Positive charged surface: 416.538  Negative charged surface: 224.012  Volume: 379.5
  Hydrophobic surface: 551.709  Hydrophilic surface: 88.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03499069
PUBCHEM-ZINC06024235