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PUBCHEM-ZINC05286259

 MMsINC code: MMs03233559
Type: Neutral
Formula: C21H24N4O
SMILES:   Oc1ccccc1\C=N\c1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C21H24N4O/c26-20-11-5-2-8-17(20)16-22-21-23-18-9-3-4-10-19(18)25(21)15-14-24-12-6-1-7-13-24/h2-5,8-11,16,26H,1,6-7,12-15H2/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.51516  SlogP: 4.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059429  Sterimol/B1: 3.09312  Sterimol/B2: 3.64185  Sterimol/B3: 4.04813
  Sterimol/B4: 10.2615  Sterimol/L: 15.1251 
 
 Surface and Volume Properties
  Accessible surface: 627.174  Positive charged surface: 431.121  Negative charged surface: 196.054  Volume: 354.875
  Hydrophobic surface: 563.898  Hydrophilic surface: 63.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03233560
PUBCHEM-ZINC05286259