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CHEMBRIDGE-ZINC00227197

 MMsINC code: MMs00596695
Type: Neutral
Formula: C22H23N3O
SMILES:   O(C)c1ccc(cc1)-c1n2c(nn1)-c1c(CC23CCCCC3)cccc1
InChI:   InChI=1/C22H23N3O/c1-26-18-11-9-16(10-12-18)20-23-24-21-19-8-4-3-7-17(19)15-22(25(20)21)13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=399.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -6.9541  SlogP: 5.14767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906845  Sterimol/B1: 3.29406  Sterimol/B2: 3.55644  Sterimol/B3: 4.57384
  Sterimol/B4: 6.06473  Sterimol/L: 17.415 
 
 Surface and Volume Properties
  Accessible surface: 561.297  Positive charged surface: 370.08  Negative charged surface: 191.217  Volume: 333.875
  Hydrophobic surface: 514.431  Hydrophilic surface: 46.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.