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IBS-ZINC05304319

 MMsINC code: MMs01937449
Type: Ionized
Formula: C19H25N2O4+
SMILES:   O(CC(=O)N)c1ccc(cc1OC)C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C19H24N2O4/c1-23-16-6-3-14(4-7-16)9-10-21-12-15-5-8-17(18(11-15)24-2)25-13-19(20)22/h3-8,11,21H,9-10,12-13H2,1-2H3,(H2,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -3.36006  SlogP: 1.14037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267058  Sterimol/B1: 3.17134  Sterimol/B2: 3.63592  Sterimol/B3: 4.83195
  Sterimol/B4: 4.88372  Sterimol/L: 22.0619 
 
 Surface and Volume Properties
  Accessible surface: 667.327  Positive charged surface: 503.653  Negative charged surface: 163.674  Volume: 347.375
  Hydrophobic surface: 511.157  Hydrophilic surface: 156.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01937448
IBS-ZINC05304319