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CHEMBRIDGE-ZINC04725482

 MMsINC code: MMs00780667
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NCC(C)C
InChI:   InChI=1/C19H30N2O3/c1-14(2)12-20-19(22)15-7-9-21(10-8-15)13-16-5-6-17(23-3)11-18(16)24-4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.56927  SlogP: 2.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961059  Sterimol/B1: 3.01555  Sterimol/B2: 4.31271  Sterimol/B3: 5.46991
  Sterimol/B4: 6.34951  Sterimol/L: 17.3759 
 
 Surface and Volume Properties
  Accessible surface: 646.706  Positive charged surface: 525.453  Negative charged surface: 121.252  Volume: 347.375
  Hydrophobic surface: 555.547  Hydrophilic surface: 91.159
 
 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


MMs00780668
CHEMBRIDGE-ZINC04725482