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PUBCHEM-ZINC00718966

 MMsINC code: MMs02732841
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)C)CC=C
InChI:   InChI=1/C24H23N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h3-12,15,19-20,25H,1,13-14H2,2H3/t15-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.22619  SlogP: 2.7855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159196  Sterimol/B1: 2.52764  Sterimol/B2: 2.53653  Sterimol/B3: 6.07174
  Sterimol/B4: 9.30604  Sterimol/L: 14.8476 
 
 Surface and Volume Properties
  Accessible surface: 622.67  Positive charged surface: 386.695  Negative charged surface: 235.975  Volume: 382.5
  Hydrophobic surface: 468.197  Hydrophilic surface: 154.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.