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CHEMBRIDGE-ZINC01225925

 MMsINC code: MMs00690586
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1ccc(cc1)C
InChI:   InChI=1/C26H21NO2/c1-15-11-13-16(14-12-15)27-24(28)22-21-17-7-3-5-9-19(17)26(2,23(22)25(27)29)20-10-6-4-8-18(20)21/h3-14,21-23H,1-2H3/t21-,22-,23+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.17189  SlogP: 4.56572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161359  Sterimol/B1: 4.13561  Sterimol/B2: 4.34821  Sterimol/B3: 4.47456
  Sterimol/B4: 5.84792  Sterimol/L: 16.7633 
 
 Surface and Volume Properties
  Accessible surface: 588.061  Positive charged surface: 339.759  Negative charged surface: 248.302  Volume: 368.125
  Hydrophobic surface: 521.654  Hydrophilic surface: 66.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.