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IBS-ZINC00030146

 MMsINC code: MMs01728452
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c24-21(22-11-12-23-13-15-25-16-14-23)17-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.30623  SlogP: 2.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668856  Sterimol/B1: 2.51806  Sterimol/B2: 3.47919  Sterimol/B3: 4.41257
  Sterimol/B4: 7.98929  Sterimol/L: 18.2349 
 
 Surface and Volume Properties
  Accessible surface: 641.864  Positive charged surface: 461.77  Negative charged surface: 180.094  Volume: 349.125
  Hydrophobic surface: 593.348  Hydrophilic surface: 48.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01728453
IBS-ZINC00030146