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PUBCHEM-ZINC06923140

 MMsINC code: MMs03903445
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccc(N3CCCCC3)cc1)CCCCC2
InChI:   InChI=1/C25H28N4O2/c30-24(26-19-9-11-20(12-10-19)28-14-4-2-5-15-28)18-8-13-21-22(17-18)27-23-7-3-1-6-16-29(23)25(21)31/h8-13,17H,1-7,14-16H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.37308  SlogP: 4.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018585  Sterimol/B1: 3.21548  Sterimol/B2: 3.3887  Sterimol/B3: 3.90895
  Sterimol/B4: 5.22498  Sterimol/L: 22.6713 
 
 Surface and Volume Properties
  Accessible surface: 701.174  Positive charged surface: 487.263  Negative charged surface: 213.911  Volume: 406.875
  Hydrophobic surface: 603.69  Hydrophilic surface: 97.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.