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ENAMINE-ZINC03173089

 MMsINC code: MMs01294899
Type: Tautomer
Formula: C24H25N5
SMILES:   n1ccccc1N1CCN(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)CC1
InChI:   InChI=1/C24H25N5/c1-2-29-22-8-4-3-7-20(22)21-17-19(10-11-23(21)29)18-26-28-15-13-27(14-16-28)24-9-5-6-12-25-24/h3-12,17-18H,2,13-16H2,1H3/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -4.54014  SlogP: 4.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221085  Sterimol/B1: 2.34508  Sterimol/B2: 3.48639  Sterimol/B3: 3.53506
  Sterimol/B4: 8.37114  Sterimol/L: 20.8546 
 
 Surface and Volume Properties
  Accessible surface: 686.375  Positive charged surface: 469.342  Negative charged surface: 207.161  Volume: 391
  Hydrophobic surface: 621.158  Hydrophilic surface: 65.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs01294898
ENAMINE-ZINC03173089