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PUBCHEM-ZINC05962428

 MMsINC code: MMs03462697
Type: Neutral
Formula: C24H28N4O
SMILES:   o1cc(cc1-c1ccc(cc1)/C(=N\C(C)C)/N)-c1ccc(cc1)/C(=N/C(C)C)/N
InChI:   InChI=1/C24H28N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16H,1-4H3,(H2,25,27)(H2,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -7.80771  SlogP: 4.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154962  Sterimol/B1: 2.42331  Sterimol/B2: 2.50549  Sterimol/B3: 4.81511
  Sterimol/B4: 7.96828  Sterimol/L: 22.4072 
 
 Surface and Volume Properties
  Accessible surface: 735.81  Positive charged surface: 450.711  Negative charged surface: 285.099  Volume: 405.375
  Hydrophobic surface: 546.629  Hydrophilic surface: 189.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.