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PUBCHEM-ZINC04932245

 MMsINC code: MMs03185251
Type: Ionized
Formula: C19H29N2O4+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)C)CCOC)c1ccc(OC)cc1
InChI:   InChI=1/C19H28N2O4/c1-20-10-4-5-16(20)13-21(11-12-23-2)14-17(22)15-25-19-8-6-18(24-3)7-9-19/h4-10,17,22H,11-15H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.451 g/mol  logS: -1.55729  SlogP: 1.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604796  Sterimol/B1: 2.53788  Sterimol/B2: 5.36315  Sterimol/B3: 5.51998
  Sterimol/B4: 5.54492  Sterimol/L: 20.3832 
 
 Surface and Volume Properties
  Accessible surface: 662.233  Positive charged surface: 515.413  Negative charged surface: 146.82  Volume: 364.125
  Hydrophobic surface: 579.625  Hydrophilic surface: 82.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03185250
PUBCHEM-ZINC04932245