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PUBCHEM-ZINC06203746

 MMsINC code: MMs03611322
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NCCCC
InChI:   InChI=1/C19H30N2O3/c1-4-5-10-20-19(22)15-8-11-21(12-9-15)14-16-6-7-17(23-2)13-18(16)24-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.85833  SlogP: 1.6814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090263  Sterimol/B1: 2.43238  Sterimol/B2: 4.46073  Sterimol/B3: 5.2902
  Sterimol/B4: 7.27641  Sterimol/L: 19.9223 
 
 Surface and Volume Properties
  Accessible surface: 662.985  Positive charged surface: 547.241  Negative charged surface: 115.743  Volume: 356.75
  Hydrophobic surface: 571.063  Hydrophilic surface: 91.922
 
 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:


MMs03611321
PUBCHEM-ZINC06203746