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PUBCHEM-ZINC06383184

 MMsINC code: MMs03698650
Type: Ionized
Formula: C23H25N6O2+
SMILES:   O1c2c(OC1)cccc2C[NH+]1CCC(CC1)c1nccn1Cn1nnc2c1cccc2
InChI:   InChI=1/C23H24N6O2/c1-2-6-20-19(5-1)25-26-29(20)15-28-13-10-24-23(28)17-8-11-27(12-9-17)14-18-4-3-7-21-22(18)31-16-30-21/h1-7,10,13,17H,8-9,11-12,14-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -2.93903  SlogP: 2.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787266  Sterimol/B1: 2.81615  Sterimol/B2: 3.85006  Sterimol/B3: 4.51879
  Sterimol/B4: 7.993  Sterimol/L: 17.9118 
 
 Surface and Volume Properties
  Accessible surface: 683.846  Positive charged surface: 467.398  Negative charged surface: 216.448  Volume: 402.5
  Hydrophobic surface: 544.423  Hydrophilic surface: 139.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03698649
PUBCHEM-ZINC06383184