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PUBCHEM-ZINC06024648

 MMsINC code: MMs03499611
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1cc2c([nH]c(-c3nc4c(cccc4)c(OC)c3)c2CCCCN)cc1
InChI:   InChI=1/C24H27N3O2/c1-3-29-16-11-12-21-19(14-16)17(8-6-7-13-25)24(27-21)22-15-23(28-2)18-9-4-5-10-20(18)26-22/h4-5,9-12,14-15,27H,3,6-8,13,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.1852  SlogP: 5.07177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744358  Sterimol/B1: 3.57022  Sterimol/B2: 4.34964  Sterimol/B3: 6.4488
  Sterimol/B4: 7.48633  Sterimol/L: 19.3512 
 
 Surface and Volume Properties
  Accessible surface: 712.357  Positive charged surface: 501.083  Negative charged surface: 200.86  Volume: 395.75
  Hydrophobic surface: 577.894  Hydrophilic surface: 134.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03499612
PUBCHEM-ZINC06024648