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CHEMDIV-ZINC04733578

 MMsINC code: MMs00945883
Type: Ionized
Formula: C24H33N4O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCC[NH+](CC)CC)c1cccnc1
InChI:   InChI=1/C24H32N4O4/c1-6-28(7-2)12-11-26-23(29)21-17-13-19(31-4)20(32-5)14-18(17)24(30)27(3)22(21)16-9-8-10-25-15-16/h8-10,13-15,21-22H,6-7,11-12H2,1-5H3,(H,26,29)/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -2.79446  SlogP: 1.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162453  Sterimol/B1: 2.40177  Sterimol/B2: 4.58232  Sterimol/B3: 7.59902
  Sterimol/B4: 8.0618  Sterimol/L: 16.809 
 
 Surface and Volume Properties
  Accessible surface: 751.605  Positive charged surface: 601.904  Negative charged surface: 149.701  Volume: 443.5
  Hydrophobic surface: 608.373  Hydrophilic surface: 143.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00945882
CHEMDIV-ZINC04733578