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PUBCHEM-ZINC05328622

 MMsINC code: MMs03240707
Type: Neutral
Formula: C26H24N4O
SMILES:   O(C)c1ccc2c(cccc2)c1C(n1nnc2c1cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H24N4O/c1-29(2)20-15-12-19(13-16-20)26(30-23-11-7-6-10-22(23)27-28-30)25-21-9-5-4-8-18(21)14-17-24(25)31-3/h4-17,26H,1-3H3/t26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -6.44214  SlogP: 5.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11879  Sterimol/B1: 3.18948  Sterimol/B2: 4.6056  Sterimol/B3: 5.73049
  Sterimol/B4: 7.64129  Sterimol/L: 15.8046 
 
 Surface and Volume Properties
  Accessible surface: 642.331  Positive charged surface: 423.278  Negative charged surface: 210.959  Volume: 403.875
  Hydrophobic surface: 607.067  Hydrophilic surface: 35.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.