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CHEMBRIDGE-ZINC04725482

 MMsINC code: MMs00780668
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.54488  SlogP: 1.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841646  Sterimol/B1: 4.01167  Sterimol/B2: 4.12462  Sterimol/B3: 4.89997
  Sterimol/B4: 4.96707  Sterimol/L: 19.8464 
 
 Surface and Volume Properties
  Accessible surface: 642.351  Positive charged surface: 526.681  Negative charged surface: 115.67  Volume: 356.5
  Hydrophobic surface: 548.076  Hydrophilic surface: 94.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00780667
CHEMBRIDGE-ZINC04725482