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NANOSIN-ZINC04747491

 MMsINC code: MMs02211254
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN(CCC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C22H30N2O3/c1-17(19-8-6-5-7-9-19)23-22(25)13-15-24(2)14-12-18-10-11-20(26-3)21(16-18)27-4/h5-11,16-17H,12-15H2,1-4H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.56816  SlogP: 3.54107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430639  Sterimol/B1: 2.98759  Sterimol/B2: 3.47105  Sterimol/B3: 4.77715
  Sterimol/B4: 6.42472  Sterimol/L: 22.6193 
 
 Surface and Volume Properties
  Accessible surface: 725.954  Positive charged surface: 534.178  Negative charged surface: 191.776  Volume: 385.875
  Hydrophobic surface: 651.181  Hydrophilic surface: 74.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02211255
NANOSIN-ZINC04747491