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PUBCHEM-ZINC02548575

 MMsINC code: MMs02899334
Type: Neutral
Formula: C24H30N4O
SMILES:   O1CCN(CC1)CCc1nc(Nc2ccc(cc2)CCCC)c2c(n1)cccc2
InChI:   InChI=1/C24H30N4O/c1-2-3-6-19-9-11-20(12-10-19)25-24-21-7-4-5-8-22(21)26-23(27-24)13-14-28-15-17-29-18-16-28/h4-5,7-12H,2-3,6,13-18H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.1418  SlogP: 4.59064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628107  Sterimol/B1: 2.5126  Sterimol/B2: 4.84162  Sterimol/B3: 5.50884
  Sterimol/B4: 9.63369  Sterimol/L: 17.4652 
 
 Surface and Volume Properties
  Accessible surface: 723.515  Positive charged surface: 527.927  Negative charged surface: 191.281  Volume: 407.75
  Hydrophobic surface: 647.413  Hydrophilic surface: 76.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02899335
PUBCHEM-ZINC02548575