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AURORAFEINCHEMIE-ZINC02422525

 MMsINC code: MMs00453359
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC(=O)C(NC(=O)NCC(c1ccccc1)c1ccccc1)C(CC)C
InChI:   InChI=1/C21H26N2O3/c1-3-15(2)19(20(24)25)23-21(26)22-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19H,3,14H2,1-2H3,(H,24,25)(H2,22,23,26)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.31797  SlogP: 3.617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141735  Sterimol/B1: 2.63554  Sterimol/B2: 2.98664  Sterimol/B3: 6.91087
  Sterimol/B4: 7.8493  Sterimol/L: 16.7907 
 
 Surface and Volume Properties
  Accessible surface: 658.122  Positive charged surface: 397.633  Negative charged surface: 260.49  Volume: 358.875
  Hydrophobic surface: 493.75  Hydrophilic surface: 164.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00453360
AURORAFEINCHEMIE-ZINC02422525