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PUBCHEM-ZINC03679333

 MMsINC code: MMs03040526
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1OC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)
[O-]
InChI:   InChI=1/C23H27N3O4/c1-26(2)10-11-30-19-9-8-14(12-20(19)29-3)21-22-16(13-18(25-21)23(27)28)15-6-4-5-7-17(15)24-22/h4-9,12,18,21,24-25H,10-11,13H2,1-3H3,(H,27,28)/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.72613  SlogP: -0.87733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862696  Sterimol/B1: 3.84638  Sterimol/B2: 4.02435  Sterimol/B3: 4.54678
  Sterimol/B4: 8.07186  Sterimol/L: 18.4148 
 
 Surface and Volume Properties
  Accessible surface: 711.651  Positive charged surface: 535.277  Negative charged surface: 171.495  Volume: 405.375
  Hydrophobic surface: 538.547  Hydrophilic surface: 173.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs03040525
PUBCHEM-ZINC03679333