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PUBCHEM-ZINC02019186

 MMsINC code: MMs02854849
Type: Neutral
Formula: C26H30N2O2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c1-3-28(4-2)19-20-30-24-17-15-22(16-18-24)26(29)25(21-11-7-5-8-12-21)27-23-13-9-6-10-14-23/h5-18,25,27H,3-4,19-20H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -5.65118  SlogP: 5.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809762  Sterimol/B1: 4.17786  Sterimol/B2: 4.52658  Sterimol/B3: 4.95611
  Sterimol/B4: 6.33372  Sterimol/L: 19.9797 
 
 Surface and Volume Properties
  Accessible surface: 738.324  Positive charged surface: 465.882  Negative charged surface: 272.442  Volume: 420
  Hydrophobic surface: 653.37  Hydrophilic surface: 84.954
 
 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: 0
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Ions/Tautomers related molecules


MMs02854850
PUBCHEM-ZINC02019186