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AURORAFEINCHEMIE-ZINC05396319

 MMsINC code: MMs00475089
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cccc2CC)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1
InChI:   InChI=1/C24H23N3O3/c1-2-14-8-6-11-16-20(14)25-23(30)24(16)19-18(17-12-7-13-26(17)24)21(28)27(22(19)29)15-9-4-3-5-10-15/h3-6,8-11,17-19H,2,7,12-13H2,1H3,(H,25,30)/t17-,18+,19-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.92372  SlogP: 2.99167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153237  Sterimol/B1: 2.84138  Sterimol/B2: 3.95512  Sterimol/B3: 5.57084
  Sterimol/B4: 6.83013  Sterimol/L: 15.3868 
 
 Surface and Volume Properties
  Accessible surface: 584.532  Positive charged surface: 360.893  Negative charged surface: 223.639  Volume: 369.5
  Hydrophobic surface: 460.688  Hydrophilic surface: 123.844
 
 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.