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PUBCHEM-ZINC06544807

 MMsINC code: MMs03788390
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(c1cc2c([nH]c(-c3cccnc3OC)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-28-24-20(11-7-15-26-24)23-19(10-5-6-14-25)21-16-18(12-13-22(21)27-23)29-17-8-3-2-4-9-17/h2-4,7-9,11-13,15-16,27H,5-6,10,14,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.0861  SlogP: 5.31217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139572  Sterimol/B1: 2.43857  Sterimol/B2: 4.88398  Sterimol/B3: 7.31333
  Sterimol/B4: 8.65179  Sterimol/L: 17.3515 
 
 Surface and Volume Properties
  Accessible surface: 693.73  Positive charged surface: 499.425  Negative charged surface: 190.72  Volume: 391
  Hydrophobic surface: 595.349  Hydrophilic surface: 98.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03788391
PUBCHEM-ZINC06544807