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PUBCHEM-ZINC02529351

 MMsINC code: MMs02893979
Type: Ionized
Formula: C20H25N2O3+
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C1[NH2+]CCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O3/c1-24-16-9-5-14(6-10-16)19(15-7-11-17(25-2)12-8-15)22-20(23)18-4-3-13-21-18/h5-12,18-19,21H,3-4,13H2,1-2H3,(H,22,23)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -3.6946  SlogP: 1.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136487  Sterimol/B1: 2.51381  Sterimol/B2: 2.56505  Sterimol/B3: 5.04693
  Sterimol/B4: 12.7029  Sterimol/L: 14.1679 
 
 Surface and Volume Properties
  Accessible surface: 640.754  Positive charged surface: 484.881  Negative charged surface: 155.873  Volume: 347.875
  Hydrophobic surface: 548.37  Hydrophilic surface: 92.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02893978
PUBCHEM-ZINC02529351