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PUBCHEM-ZINC01997235

 MMsINC code: MMs02839957
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(Cc1ncccc1)CCN(CC)CC)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H31N3O/c1-3-28(4-2)19-20-29(21-24-17-11-12-18-27-24)26(30)25(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,25H,3-4,19-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -4.34394  SlogP: 4.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32615  Sterimol/B1: 2.11332  Sterimol/B2: 5.26688  Sterimol/B3: 5.36654
  Sterimol/B4: 11.1881  Sterimol/L: 13.5213 
 
 Surface and Volume Properties
  Accessible surface: 689.437  Positive charged surface: 440.454  Negative charged surface: 248.983  Volume: 425
  Hydrophobic surface: 627.072  Hydrophilic surface: 62.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02839958
PUBCHEM-ZINC01997235