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AURORAFEINCHEMIE-ZINC04083618

 MMsINC code: MMs00467520
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(C3=O)c2cc(ccc2)C)CCC1
InChI:   InChI=1/C23H21N3O3/c1-13-6-4-7-14(12-13)26-20(27)18-17-10-5-11-25(17)23(19(18)21(26)28)15-8-2-3-9-16(15)24-22(23)29/h2-4,6-9,12,17-19H,5,10-11H2,1H3,(H,24,29)/t17-,18+,19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.72195  SlogP: 2.73772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20796  Sterimol/B1: 3.57043  Sterimol/B2: 4.17945  Sterimol/B3: 5.12411
  Sterimol/B4: 7.35237  Sterimol/L: 13.9088 
 
 Surface and Volume Properties
  Accessible surface: 558.54  Positive charged surface: 338.003  Negative charged surface: 220.537  Volume: 350.375
  Hydrophobic surface: 444.851  Hydrophilic surface: 113.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.