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PUBCHEM-ZINC04517925

 MMsINC code: MMs03127473
Type: Ionized
Formula: C23H28N5O+
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)n(nc3C)C)cc1C[NH+](CC)CC
InChI:   InChI=1/C23H27N5O/c1-5-28(6-2)14-16-13-17(11-12-20(16)29)24-22-18-9-7-8-10-19(18)25-23-21(22)15(3)26-27(23)4/h7-13,29H,5-6,14H2,1-4H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -5.46045  SlogP: 3.92942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633065  Sterimol/B1: 2.99287  Sterimol/B2: 3.60032  Sterimol/B3: 4.67889
  Sterimol/B4: 8.19381  Sterimol/L: 17.0241 
 
 Surface and Volume Properties
  Accessible surface: 681.779  Positive charged surface: 493.841  Negative charged surface: 180.706  Volume: 400.625
  Hydrophobic surface: 560.727  Hydrophilic surface: 121.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03127472
PUBCHEM-ZINC04517925