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ENAMINE-ZINC03318359

 MMsINC code: MMs01368524
Type: Neutral
Formula: C24H27N2O3+
SMILES:   O(C)c1ccc(cc1NC(=O)C([NH2+]CC(O)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H26N2O3/c1-17-13-14-22(29-2)20(15-17)26-24(28)23(19-11-7-4-8-12-19)25-16-21(27)18-9-5-3-6-10-18/h3-15,21,23,25,27H,16H2,1-2H3,(H,26,28)/p+1/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.18708  SlogP: 3.17142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134881  Sterimol/B1: 2.43604  Sterimol/B2: 3.77069  Sterimol/B3: 6.42536
  Sterimol/B4: 9.7447  Sterimol/L: 18.7062 
 
 Surface and Volume Properties
  Accessible surface: 728.107  Positive charged surface: 474.514  Negative charged surface: 253.593  Volume: 402.25
  Hydrophobic surface: 648.187  Hydrophilic surface: 79.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01368525
ENAMINE-ZINC03318359