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PUBCHEM-ZINC03736141

 MMsINC code: MMs03063687
Type: Neutral
Formula: C26H26N2O
SMILES:   O(Cc1ccccc1)c1ccccc1C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C26H26N2O/c1-17-14-18(2)24-22(15-17)20-12-13-27-25(26(20)28-24)21-10-6-7-11-23(21)29-16-19-8-4-3-5-9-19/h3-11,14-15,25,27-28H,12-13,16H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -5.97264  SlogP: 5.96071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255475  Sterimol/B1: 4.0324  Sterimol/B2: 4.66341  Sterimol/B3: 4.96271
  Sterimol/B4: 8.54353  Sterimol/L: 15.0352 
 
 Surface and Volume Properties
  Accessible surface: 662.786  Positive charged surface: 408.483  Negative charged surface: 248.675  Volume: 395
  Hydrophobic surface: 639.973  Hydrophilic surface: 22.813
 
 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


MMs03063688
PUBCHEM-ZINC03736141