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PUBCHEM-ZINC05097089

 MMsINC code: MMs03199795
Type: Neutral
Formula: C22H36N2O2
SMILES:   O(C)c1ccccc1CN(C(=O)CC(C)C)CCCN1CCCCC1C
InChI:   InChI=1/C22H36N2O2/c1-18(2)16-22(25)24(17-20-11-5-6-12-21(20)26-4)15-9-14-23-13-8-7-10-19(23)3/h5-6,11-12,18-19H,7-10,13-17H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.542 g/mol  logS: -3.89599  SlogP: 4.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874001  Sterimol/B1: 2.14824  Sterimol/B2: 5.69312  Sterimol/B3: 5.72605
  Sterimol/B4: 7.38542  Sterimol/L: 16.6079 
 
 Surface and Volume Properties
  Accessible surface: 672.475  Positive charged surface: 519.542  Negative charged surface: 152.932  Volume: 394.625
  Hydrophobic surface: 599.574  Hydrophilic surface: 72.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03199796
PUBCHEM-ZINC05097089