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PUBCHEM-ZINC03738417

 MMsINC code: MMs03065363
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(CCc1ccccc1)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C26H26N2O2/c1-29-20-10-11-24-23(17-20)22-12-14-27-25(26(22)28-24)19-8-5-9-21(16-19)30-15-13-18-6-3-2-4-7-18/h2-11,16-17,25,27-28H,12-15H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.4501  SlogP: 5.12854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362049  Sterimol/B1: 2.00638  Sterimol/B2: 3.8727  Sterimol/B3: 4.14613
  Sterimol/B4: 9.7541  Sterimol/L: 21.4156 
 
 Surface and Volume Properties
  Accessible surface: 715.45  Positive charged surface: 476.704  Negative charged surface: 232.087  Volume: 405.125
  Hydrophobic surface: 666.457  Hydrophilic surface: 48.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03065364
PUBCHEM-ZINC03738417