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NCID-ZINC05648283

 MMsINC code: MMs02482855
Type: Tautomer
Formula: C21H24N4
SMILES:   N(/NC(NCCCC)=N)=C/c1c2c(cccc2)c(c2c1cccc2)C
InChI:   InChI=1/C21H24N4/c1-3-4-13-23-21(22)25-24-14-20-18-11-7-5-9-16(18)15(2)17-10-6-8-12-19(17)20/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23,25)/b24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -7.08611  SlogP: 4.54939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147043  Sterimol/B1: 3.38938  Sterimol/B2: 3.93167  Sterimol/B3: 5.11722
  Sterimol/B4: 6.97209  Sterimol/L: 16.9239 
 
 Surface and Volume Properties
  Accessible surface: 621.121  Positive charged surface: 402.997  Negative charged surface: 201.387  Volume: 345.375
  Hydrophobic surface: 504.584  Hydrophilic surface: 116.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs02482854
NCID-ZINC05648283