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AURORAFEINCHEMIE-ZINC04084814

 MMsINC code: MMs00467879
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC(C)c1ccccc1)cccc3
InChI:   InChI=1/C27H23N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)23-15-21-18-11-7-8-14-22(18)29-24(21)25-19-12-5-6-13-20(19)27(32)30(23)25/h2-14,16,23,25,29H,15H2,1H3,(H,28,31)/t16-,23+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.20969  SlogP: 4.70617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777001  Sterimol/B1: 2.14067  Sterimol/B2: 5.16716  Sterimol/B3: 6.13536
  Sterimol/B4: 8.66587  Sterimol/L: 17.5491 
 
 Surface and Volume Properties
  Accessible surface: 697.035  Positive charged surface: 395.712  Negative charged surface: 295.555  Volume: 407.875
  Hydrophobic surface: 614.2  Hydrophilic surface: 82.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.