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PUBCHEM-ZINC05703474

 MMsINC code: MMs03353967
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O1CC[NH+](CC1)CCc1nc(NCCc2cc(OC)c(OC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C24H30N4O3/c1-29-21-8-7-18(17-22(21)30-2)9-11-25-24-19-5-3-4-6-20(19)26-23(27-24)10-12-28-13-15-31-16-14-28/h3-8,17H,9-16H2,1-2H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.2041  SlogP: 1.75914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863059  Sterimol/B1: 2.29865  Sterimol/B2: 5.70271  Sterimol/B3: 6.51533
  Sterimol/B4: 9.76657  Sterimol/L: 16.437 
 
 Surface and Volume Properties
  Accessible surface: 765.424  Positive charged surface: 600.303  Negative charged surface: 159.397  Volume: 426.875
  Hydrophobic surface: 670.549  Hydrophilic surface: 94.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs03353966
PUBCHEM-ZINC05703474