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CHEMBRIDGE-ZINC03878993

 MMsINC code: MMs00756059
Type: Ionized
Formula: C25H29N4O5+
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C\Nc1ccc(cc1)C(OCC[NH+](CC)
CC)=O
InChI:   InChI=1/C25H28N4O5/c1-3-28(4-2)14-15-34-24(32)19-10-12-20(13-11-19)26-16-21-22(30)27-25(33)29(23(21)31)17-18-8-6-5-7-9-18/h5-13,16,26H,3-4,14-15,17H2,1-2H3,(H,27,30,33)/p+1/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.53 g/mol  logS: -4.97231  SlogP: 1.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566925  Sterimol/B1: 2.51105  Sterimol/B2: 3.97527  Sterimol/B3: 6.34938
  Sterimol/B4: 7.43873  Sterimol/L: 19.5465 
 
 Surface and Volume Properties
  Accessible surface: 773.155  Positive charged surface: 486.274  Negative charged surface: 286.881  Volume: 453.875
  Hydrophobic surface: 542.471  Hydrophilic surface: 230.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00756058
CHEMBRIDGE-ZINC03878993