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AURORAFEINCHEMIE-ZINC04083880

 MMsINC code: MMs00467598
Type: Neutral
Formula: C24H29N3O4
SMILES:   OC(=O)CNC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)Cc1c2c([nH]c1)cccc
2
InChI:   InChI=1/C24H29N3O4/c28-21(29)13-26-22(30)20(8-17-12-25-19-4-2-1-3-18(17)19)27-23(31)24-9-14-5-15(10-24)7-16(6-14)11-24/h1-4,12,14-16,20,25H,5-11,13H2,(H,26,30)(H,27,31)(H,28,29)/t14-,15+,16-,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.44866  SlogP: 2.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116071  Sterimol/B1: 2.61222  Sterimol/B2: 3.84135  Sterimol/B3: 5.3427
  Sterimol/B4: 10.5895  Sterimol/L: 15.3318 
 
 Surface and Volume Properties
  Accessible surface: 679.959  Positive charged surface: 456.041  Negative charged surface: 220.024  Volume: 399.5
  Hydrophobic surface: 485.906  Hydrophilic surface: 194.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00467599
AURORAFEINCHEMIE-ZINC04083880