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PUBCHEM-ZINC05644035

 MMsINC code: MMs03333127
Type: Ionized
Formula: C24H32N5O+
SMILES:   O1CC[NH+](CC1)CCc1nc(Nc2ccc(N(CC)CC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C24H31N5O/c1-3-29(4-2)20-11-9-19(10-12-20)25-24-21-7-5-6-8-22(21)26-23(27-24)13-14-28-15-17-30-18-16-28/h5-12H,3-4,13-18H2,1-2H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.67966  SlogP: 2.67717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923043  Sterimol/B1: 2.18703  Sterimol/B2: 4.55207  Sterimol/B3: 6.55752
  Sterimol/B4: 10.1943  Sterimol/L: 17.0277 
 
 Surface and Volume Properties
  Accessible surface: 748.13  Positive charged surface: 551.759  Negative charged surface: 190.438  Volume: 426.25
  Hydrophobic surface: 618.517  Hydrophilic surface: 129.613
 
 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:


MMs03333126
PUBCHEM-ZINC05644035