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PUBCHEM-ZINC06476198

 MMsINC code: MMs03755935
Type: Neutral
Formula: C24H24N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H24N4O2/c25-19(12-16-13-26-20-10-4-3-9-18(16)20)24-28-22(14-30-24)23(29)27-21-11-5-7-15-6-1-2-8-17(15)21/h1-4,6,8-10,13-14,19,21,26H,5,7,11-12,25H2,(H,27,29)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.78323  SlogP: 4.39674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582496  Sterimol/B1: 2.30262  Sterimol/B2: 4.31634  Sterimol/B3: 5.78561
  Sterimol/B4: 6.63656  Sterimol/L: 18.3201 
 
 Surface and Volume Properties
  Accessible surface: 692.295  Positive charged surface: 417.46  Negative charged surface: 270.664  Volume: 387.5
  Hydrophobic surface: 546.417  Hydrophilic surface: 145.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.