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PUBCHEM-ZINC05703474

 MMsINC code: MMs03353966
Type: Neutral
Formula: C24H30N4O3
SMILES:   O1CCN(CC1)CCc1nc(NCCc2cc(OC)c(OC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C24H30N4O3/c1-29-21-8-7-18(17-22(21)30-2)9-11-25-24-19-5-3-4-6-20(19)26-23(27-24)10-12-28-13-15-31-16-14-28/h3-8,17H,9-16H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.22849  SlogP: 3.17624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104782  Sterimol/B1: 2.67164  Sterimol/B2: 3.4026  Sterimol/B3: 6.81906
  Sterimol/B4: 11.6488  Sterimol/L: 16.7966 
 
 Surface and Volume Properties
  Accessible surface: 774.529  Positive charged surface: 604.354  Negative charged surface: 164.149  Volume: 420.125
  Hydrophobic surface: 696.528  Hydrophilic surface: 78.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03353967
PUBCHEM-ZINC05703474