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PUBCHEM-ZINC05979224

 MMsINC code: MMs03474538
Type: Ionized
Formula: C23H28N3O4+
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCC[NH+](CC)CC)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)13-6-14-26-20(17-7-5-8-18(27)15-17)19(22(29)23(26)30)21(28)16-9-11-24-12-10-16/h5,7-12,15,20,27,29H,3-4,6,13-14H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.9722  SlogP: 1.7758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118273  Sterimol/B1: 4.04006  Sterimol/B2: 4.15531  Sterimol/B3: 4.56914
  Sterimol/B4: 7.3489  Sterimol/L: 16.7574 
 
 Surface and Volume Properties
  Accessible surface: 674.217  Positive charged surface: 473.548  Negative charged surface: 200.669  Volume: 406.375
  Hydrophobic surface: 445.625  Hydrophilic surface: 228.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03474534
PUBCHEM-ZINC05979224