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NCID-ZINC04366365

 MMsINC code: MMs02384242
Type: Neutral
Formula: C24H25N3O2
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1CN(CCO)CC
InChI:   InChI=1/C24H25N3O2/c1-2-27(13-14-28)16-17-15-18(11-12-23(17)29)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-12,15,28-29H,2,13-14,16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.07459  SlogP: 4.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722154  Sterimol/B1: 3.6747  Sterimol/B2: 4.1995  Sterimol/B3: 4.2267
  Sterimol/B4: 7.92364  Sterimol/L: 16.9045 
 
 Surface and Volume Properties
  Accessible surface: 651.837  Positive charged surface: 434.797  Negative charged surface: 212.119  Volume: 386.625
  Hydrophobic surface: 514.579  Hydrophilic surface: 137.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02384243
NCID-ZINC04366365