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NCID-ZINC01591488

 MMsINC code: MMs02246180
Type: Neutral
Formula: C35H27N3O2
SMILES:   O=C(N1c2c(-c3c(cccc3)C1C)cccc2)c1nc(ccc1)C(=O)N1c2c(-c3c(ccc
c3)C1C)cccc2
InChI:   InChI=1/C35H27N3O2/c1-22-24-12-3-5-14-26(24)28-16-7-9-20-32(28)37(22)34(39)30-18-11-19-31(36-30)35(40)38-23(2)25-13-4-6-15-27(25)29-17-8-10-21-33(29)38/h3-23H,1-2H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.62 g/mol  logS: -9.91256  SlogP: 8.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152094  Sterimol/B1: 4.04046  Sterimol/B2: 5.52425  Sterimol/B3: 6.7314
  Sterimol/B4: 7.63114  Sterimol/L: 18.1124 
 
 Surface and Volume Properties
  Accessible surface: 773.845  Positive charged surface: 403.641  Negative charged surface: 356.897  Volume: 503.25
  Hydrophobic surface: 697.136  Hydrophilic surface: 76.709
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.