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ENAMINE-ZINC03173089

 MMsINC code: MMs01294898
Type: Neutral
Formula: C24H26N5+
SMILES:   [nH+]1ccccc1N1CCN(\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/p+1/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.507 g/mol  logS: -4.51575  SlogP: 4.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036163  Sterimol/B1: 2.48154  Sterimol/B2: 3.13496  Sterimol/B3: 4.16856
  Sterimol/B4: 8.12864  Sterimol/L: 21.4812 
 
 Surface and Volume Properties
  Accessible surface: 693.552  Positive charged surface: 487.396  Negative charged surface: 195.737  Volume: 396.75
  Hydrophobic surface: 606.999  Hydrophilic surface: 86.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01294899
ENAMINE-ZINC03173089