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PUBCHEM-ZINC05521597

 MMsINC code: MMs03296178
Type: Neutral
Formula: C26H24N4O
SMILES:   O(N=C1c2c(-c3c1cccc3)cccc2)C(n1nnc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C26H24N4O/c1-2-10-18(11-3-1)26(30-24-17-9-8-16-23(24)27-29-30)31-28-25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25/h4-9,12-18,26H,1-3,10-11H2/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.98135  SlogP: 6.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174323  Sterimol/B1: 2.91508  Sterimol/B2: 4.93898  Sterimol/B3: 6.12992
  Sterimol/B4: 6.83342  Sterimol/L: 16.2545 
 
 Surface and Volume Properties
  Accessible surface: 687.425  Positive charged surface: 390.666  Negative charged surface: 285.234  Volume: 403.875
  Hydrophobic surface: 625.825  Hydrophilic surface: 61.6
 
 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.