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CHEMBRIDGE-ZINC01225930

 MMsINC code: MMs00690591
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C27H23NO2/c1-15-12-13-21(16(2)14-15)28-25(29)23-22-17-8-4-6-10-19(17)27(3,24(23)26(28)30)20-11-7-5-9-18(20)22/h4-14,22-24H,1-3H3/t22-,23-,24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.33236  SlogP: 4.87414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145364  Sterimol/B1: 4.30738  Sterimol/B2: 4.56566  Sterimol/B3: 5.33943
  Sterimol/B4: 5.47835  Sterimol/L: 15.7862 
 
 Surface and Volume Properties
  Accessible surface: 634.892  Positive charged surface: 347.902  Negative charged surface: 286.991  Volume: 384.25
  Hydrophobic surface: 565.306  Hydrophilic surface: 69.586
 
 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.