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PUBCHEM-ZINC06522126

 MMsINC code: MMs03780514
Type: Neutral
Formula: C25H30N4O
SMILES:   o1c(-c2ccc(cc2)/C(=N\C(C)C)/N)c(cc1-c1ccc(cc1)/C(=N\C(C)C)/N
)C
InChI:   InChI=1/C25H30N4O/c1-15(2)28-24(26)20-10-6-18(7-11-20)22-14-17(5)23(30-22)19-8-12-21(13-9-19)25(27)29-16(3)4/h6-16H,1-5H3,(H2,26,28)(H2,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -7.93698  SlogP: 5.14942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020737  Sterimol/B1: 2.09191  Sterimol/B2: 2.99757  Sterimol/B3: 4.10437
  Sterimol/B4: 8.81269  Sterimol/L: 23.6718 
 
 Surface and Volume Properties
  Accessible surface: 771.756  Positive charged surface: 501.153  Negative charged surface: 270.604  Volume: 422.5
  Hydrophobic surface: 584.943  Hydrophilic surface: 186.813
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.