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NIH-ZINC04039871

 MMsINC code: MMs02528490
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9802 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: 0.0748089  Sterimol/B1: 3.94252  Sterimol/B2: 4.71553  Sterimol/B3: 6.56828
  Sterimol/B4: 8.84264  Sterimol/L: 18.4315 
 
 Surface and Volume Properties
  Accessible surface: 763.728  Positive charged surface: 581.509  Negative charged surface: 182.219  Volume: 443.125
  Hydrophobic surface: 554.536  Hydrophilic surface: 209.192
 
 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:


MMs02528484
NIH-ZINC04039871