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CHEMDIV-ZINC04922127

 MMsINC code: MMs00967975
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-15(2)26-23(28)21-17-9-4-5-10-18(17)24(29)27(12-13-30-3)22(21)19-14-25-20-11-7-6-8-16(19)20/h4-11,14-15,21-22,25H,12-13H2,1-3H3,(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.51088  SlogP: 3.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286588  Sterimol/B1: 2.97112  Sterimol/B2: 3.14609  Sterimol/B3: 6.03241
  Sterimol/B4: 10.1926  Sterimol/L: 14.0012 
 
 Surface and Volume Properties
  Accessible surface: 659.857  Positive charged surface: 447.842  Negative charged surface: 210.647  Volume: 398.375
  Hydrophobic surface: 558.886  Hydrophilic surface: 100.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.