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CHEMDIV-ZINC03670354

 MMsINC code: MMs00916550
Type: Ionized
Formula: C24H33N4O4+
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](CCC)CCC)ccc1
InChI:   InChI=1/C24H32N4O4/c1-4-14-27(15-5-2)16-13-25-22(29)24(31)20-11-6-7-12-21(20)26-23(30)28(24)18-9-8-10-19(17-18)32-3/h6-12,17,31H,4-5,13-16H2,1-3H3,(H,25,29)(H,26,30)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.27629  SlogP: 2.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157929  Sterimol/B1: 3.58852  Sterimol/B2: 4.38457  Sterimol/B3: 4.93209
  Sterimol/B4: 11.0633  Sterimol/L: 13.8776 
 
 Surface and Volume Properties
  Accessible surface: 767.646  Positive charged surface: 537.355  Negative charged surface: 230.291  Volume: 443.625
  Hydrophobic surface: 596.276  Hydrophilic surface: 171.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00916549
CHEMDIV-ZINC03670354