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NCID-ZINC05882672

 MMsINC code: MMs02509029
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C1N(C(=O)C2C1C1C(CCCC1)c1c2[nH]c2c1cccc2)c1ccccc1
InChI:   InChI=1/C24H22N2O2/c27-23-20-16-11-5-4-10-15(16)19-17-12-6-7-13-18(17)25-22(19)21(20)24(28)26(23)14-8-2-1-3-9-14/h1-3,6-9,12-13,15-16,20-21,25H,4-5,10-11H2/t15-,16+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.26484  SlogP: 4.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731537  Sterimol/B1: 2.64106  Sterimol/B2: 4.2682  Sterimol/B3: 4.54821
  Sterimol/B4: 7.76626  Sterimol/L: 16.2556 
 
 Surface and Volume Properties
  Accessible surface: 588.968  Positive charged surface: 347.829  Negative charged surface: 236.196  Volume: 354.75
  Hydrophobic surface: 524.056  Hydrophilic surface: 64.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.