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CHEMBLOCK-ZINC01064222

 MMsINC code: MMs00512316
Type: Neutral
Formula: C25H20N2O2
SMILES:   O=C1N(Cc2cccnc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C25H20N2O2/c1-25-18-10-4-2-8-16(18)20(17-9-3-5-11-19(17)25)21-22(25)24(29)27(23(21)28)14-15-7-6-12-26-13-15/h2-13,20-22H,14H2,1H3/t20-,21-,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -4.38387  SlogP: 3.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267202  Sterimol/B1: 2.09288  Sterimol/B2: 3.95292  Sterimol/B3: 5.34796
  Sterimol/B4: 6.92569  Sterimol/L: 14.325 
 
 Surface and Volume Properties
  Accessible surface: 542.209  Positive charged surface: 355.625  Negative charged surface: 186.584  Volume: 363
  Hydrophobic surface: 455.518  Hydrophilic surface: 86.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.