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ASINEX-ZINC04733216

 MMsINC code: MMs00367541
Type: Ionized
Formula: C24H27N4O+
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C24H26N4O/c29-23(17-27-13-15-28(16-14-27)18-7-2-1-3-8-18)26-24-19-9-4-5-11-21(19)25-22-12-6-10-20(22)24/h1-5,7-9,11H,6,10,12-17H2,(H,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -4.49319  SlogP: 2.06704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437945  Sterimol/B1: 2.90994  Sterimol/B2: 4.51673  Sterimol/B3: 5.19051
  Sterimol/B4: 6.78709  Sterimol/L: 19.7274 
 
 Surface and Volume Properties
  Accessible surface: 691.375  Positive charged surface: 478.979  Negative charged surface: 206.149  Volume: 396.25
  Hydrophobic surface: 620.395  Hydrophilic surface: 70.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00367540
ASINEX-ZINC04733216