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PUBCHEM-ZINC00299590

 MMsINC code: MMs02651690
Type: Neutral
Formula: C20H32N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NCCC(C)C
InChI:   InChI=1/C20H32N2O3/c1-15(2)7-10-21-20(23)16-8-11-22(12-9-16)14-17-5-6-18(24-3)13-19(17)25-4/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.487 g/mol  logS: -3.39794  SlogP: 3.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932977  Sterimol/B1: 3.29031  Sterimol/B2: 4.60316  Sterimol/B3: 4.81227
  Sterimol/B4: 7.17557  Sterimol/L: 19.115 
 
 Surface and Volume Properties
  Accessible surface: 662.572  Positive charged surface: 532.637  Negative charged surface: 129.935  Volume: 363.75
  Hydrophobic surface: 566.833  Hydrophilic surface: 95.739
 
 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


MMs02651691
PUBCHEM-ZINC00299590