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PUBCHEM-ZINC05409289

 MMsINC code: MMs03260121
Type: Ionized
Formula: C23H26N3O3+
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,19-20,24H,11-16H2/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.55022  SlogP: 0.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129644  Sterimol/B1: 2.48616  Sterimol/B2: 3.23004  Sterimol/B3: 7.14596
  Sterimol/B4: 7.86003  Sterimol/L: 17.849 
 
 Surface and Volume Properties
  Accessible surface: 658.854  Positive charged surface: 451.835  Negative charged surface: 207.018  Volume: 388
  Hydrophobic surface: 504.204  Hydrophilic surface: 154.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs03260120
PUBCHEM-ZINC05409289