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PUBCHEM-ZINC05393270

 MMsINC code: MMs03256257
Type: Neutral
Formula: C20H24N4
SMILES:   n1c2c(cccc2)c(NCCN(CC)CC)cc1-c1ccncc1
InChI:   InChI=1/C20H24N4/c1-3-24(4-2)14-13-22-20-15-19(16-9-11-21-12-10-16)23-18-8-6-5-7-17(18)20/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -3.45923  SlogP: 4.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539424  Sterimol/B1: 2.52134  Sterimol/B2: 4.50617  Sterimol/B3: 4.93765
  Sterimol/B4: 8.97826  Sterimol/L: 14.9149 
 
 Surface and Volume Properties
  Accessible surface: 611.077  Positive charged surface: 427.404  Negative charged surface: 174.714  Volume: 337.5
  Hydrophobic surface: 521.246  Hydrophilic surface: 89.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03256258
PUBCHEM-ZINC05393270