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PUBCHEM-ZINC03696045

 MMsINC code: MMs03046083
Type: Neutral
Formula: C26H29NO2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccc(OCC)cc1CC
InChI:   InChI=1/C26H29NO2/c1-3-20-16-22(28-4-2)10-12-24(20)26-25-13-11-23(17-21(25)14-15-27-26)29-18-19-8-6-5-7-9-19/h5-13,16-17,26-27H,3-4,14-15,18H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -6.26216  SlogP: 5.82364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131463  Sterimol/B1: 2.41129  Sterimol/B2: 4.96918  Sterimol/B3: 7.55868
  Sterimol/B4: 7.63634  Sterimol/L: 19.2677 
 
 Surface and Volume Properties
  Accessible surface: 707.327  Positive charged surface: 475.118  Negative charged surface: 232.209  Volume: 403.5
  Hydrophobic surface: 626.666  Hydrophilic surface: 80.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03046084
PUBCHEM-ZINC03696045