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PUBCHEM-ZINC02548575

 MMsINC code: MMs02899335
Type: Ionized
Formula: C24H31N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(Nc2ccc(cc2)CCCC)c2c(n1)cccc2
InChI:   InChI=1/C24H30N4O/c1-2-3-6-19-9-11-20(12-10-19)25-24-21-7-4-5-8-22(21)26-23(27-24)13-14-28-15-17-29-18-16-28/h4-5,7-12H,2-3,6,13-18H2,1H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.11741  SlogP: 3.17354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575963  Sterimol/B1: 2.50097  Sterimol/B2: 4.15339  Sterimol/B3: 5.32685
  Sterimol/B4: 9.80235  Sterimol/L: 19.7712 
 
 Surface and Volume Properties
  Accessible surface: 741.574  Positive charged surface: 544.548  Negative charged surface: 191.863  Volume: 414.25
  Hydrophobic surface: 645.613  Hydrophilic surface: 95.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02899334
PUBCHEM-ZINC02548575