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PUBCHEM-ZINC03738295

 MMsINC code: MMs03065259
Type: Neutral
Formula: C26H26N2O
SMILES:   O(CCc1ccccc1)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O/c1-18-7-12-24-23(17-18)22-13-15-27-25(26(22)28-24)20-8-10-21(11-9-20)29-16-14-19-5-3-2-4-6-19/h2-12,17,25,27-28H,13-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -5.87364  SlogP: 5.42836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915424  Sterimol/B1: 2.25108  Sterimol/B2: 3.59435  Sterimol/B3: 5.31806
  Sterimol/B4: 8.26065  Sterimol/L: 19.0626 
 
 Surface and Volume Properties
  Accessible surface: 704.158  Positive charged surface: 445.583  Negative charged surface: 252.947  Volume: 396.75
  Hydrophobic surface: 665.41  Hydrophilic surface: 38.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03065260
PUBCHEM-ZINC03738295