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NCID-ZINC01660291

 MMsINC code: MMs02297727
Type: Ionized
Formula: C24H30N4O5+2
SMILES:   o1c(ccc1-c1ccc(cc1)C(=O)NCC(O)C[NH3+])-c1ccc(cc1)C(=O)NCC(O)
C[NH3+]
InChI:   InChI=1/C24H28N4O5/c25-11-19(29)13-27-23(31)17-5-1-15(2-6-17)21-9-10-22(33-21)16-3-7-18(8-4-16)24(32)28-14-20(30)12-26/h1-10,19-20,29-30H,11-14,25-26H2,(H,27,31)(H,28,32)/p+2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.527 g/mol  logS: -4.99501  SlogP: -0.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131466  Sterimol/B1: 3.30937  Sterimol/B2: 3.36473  Sterimol/B3: 3.99357
  Sterimol/B4: 5.75879  Sterimol/L: 26.6393 
 
 Surface and Volume Properties
  Accessible surface: 792.476  Positive charged surface: 573.777  Negative charged surface: 218.699  Volume: 433.625
  Hydrophobic surface: 523.194  Hydrophilic surface: 269.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02297726
NCID-ZINC01660291