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CHEMDIV-ZINC04563864

 MMsINC code: MMs00937636
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)Nc1ccccc1C
InChI:   InChI=1/C25H22N2O2/c1-16-8-2-7-13-21(16)26-24(28)22-19-11-5-6-12-20(19)25(29)27-15-14-17-9-3-4-10-18(17)23(22)27/h2-13,22-23H,14-15H2,1H3,(H,26,28)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.59212  SlogP: 4.56599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176346  Sterimol/B1: 2.55609  Sterimol/B2: 4.73934  Sterimol/B3: 5.82668
  Sterimol/B4: 8.71914  Sterimol/L: 14.5217 
 
 Surface and Volume Properties
  Accessible surface: 610.623  Positive charged surface: 347.574  Negative charged surface: 263.049  Volume: 372.5
  Hydrophobic surface: 562.495  Hydrophilic surface: 48.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.