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NANOSIN-ZINC02024745

 MMsINC code: MMs02201472
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN(CCC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C22H30N2O3/c1-24(15-12-19-9-10-20(26-2)21(17-19)27-3)16-13-22(25)23-14-11-18-7-5-4-6-8-18/h4-10,17H,11-16H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.30242  SlogP: 2.92704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409348  Sterimol/B1: 2.02783  Sterimol/B2: 2.38494  Sterimol/B3: 5.60123
  Sterimol/B4: 8.35626  Sterimol/L: 23.3459 
 
 Surface and Volume Properties
  Accessible surface: 725.076  Positive charged surface: 548.75  Negative charged surface: 176.326  Volume: 388.5
  Hydrophobic surface: 655.413  Hydrophilic surface: 69.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02201473
NANOSIN-ZINC02024745