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CHEMBRIDGE-ZINC01189825

 MMsINC code: MMs00684462
Type: Neutral
Formula: C24H24N4O2
SMILES:   Oc1c2ncccc2ccc1CN1CCN(CC1)Cc1ccc2c(nccc2)c1O
InChI:   InChI=1/C24H24N4O2/c29-23-19(7-5-17-3-1-9-25-21(17)23)15-27-11-13-28(14-12-27)16-20-8-6-18-4-2-10-26-22(18)24(20)30/h1-10,29-30H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -3.52414  SlogP: 4.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837535  Sterimol/B1: 2.62287  Sterimol/B2: 3.24179  Sterimol/B3: 4.85189
  Sterimol/B4: 7.61788  Sterimol/L: 18.3943 
 
 Surface and Volume Properties
  Accessible surface: 676.503  Positive charged surface: 484.883  Negative charged surface: 180.882  Volume: 389
  Hydrophobic surface: 547.343  Hydrophilic surface: 129.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00684463
CHEMBRIDGE-ZINC01189825