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AURORAFEINCHEMIE-ZINC04061883

 MMsINC code: MMs00464904
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1
InChI:   InChI=1/C25H32N2O3/c1-30-21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,29)15-16-27(24)18-23(28)26-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,22,24,29H,5-6,9,14-18H2,1H3,(H,26,28)/t22-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.74095  SlogP: 4.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942741  Sterimol/B1: 2.54844  Sterimol/B2: 3.27857  Sterimol/B3: 4.47002
  Sterimol/B4: 11.123  Sterimol/L: 17.3213 
 
 Surface and Volume Properties
  Accessible surface: 701.06  Positive charged surface: 501.396  Negative charged surface: 199.664  Volume: 410.75
  Hydrophobic surface: 614.669  Hydrophilic surface: 86.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00464905
AURORAFEINCHEMIE-ZINC04061883