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NIH-ZINC04039873

 MMsINC code: MMs02528497
Type: Ionized
Formula: C24H30N3O6+
SMILES:   O(C)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c
1C)C(OC)=O
InChI:   InChI=1/C24H29N3O6/c1-13-17(14(2)25-19(13)24(31)33-6)21(28)18-20(15-7-9-16(32-5)10-8-15)27(12-11-26(3)4)23(30)22(18)29/h7-10,20,25,29H,11-12H2,1-6H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.519 g/mol  logS: -3.23821  SlogP: 1.24504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740953  Sterimol/B1: 3.84402  Sterimol/B2: 4.53556  Sterimol/B3: 5.3245
  Sterimol/B4: 7.03149  Sterimol/L: 19.4343 
 
 Surface and Volume Properties
  Accessible surface: 754.816  Positive charged surface: 583.861  Negative charged surface: 170.955  Volume: 441
  Hydrophobic surface: 541.811  Hydrophilic surface: 213.005
 
 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: 0
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Parent related molecule:


MMs02528492
NIH-ZINC04039873