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PUBCHEM-ZINC06235274

 MMsINC code: MMs03628621
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-28-23-13-10-17(16-26-23)24-20(9-5-6-14-25)21-15-19(11-12-22(21)27-24)29-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,27H,5-6,9,14,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8599 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: 0.0850103  Sterimol/B1: 2.95377  Sterimol/B2: 4.75838  Sterimol/B3: 5.19563
  Sterimol/B4: 8.62982  Sterimol/L: 19.6795 
 
 Surface and Volume Properties
  Accessible surface: 700.297  Positive charged surface: 497.252  Negative charged surface: 199.431  Volume: 390.5
  Hydrophobic surface: 585.614  Hydrophilic surface: 114.683
 
 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


MMs03628622
PUBCHEM-ZINC06235274