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NCID-ZINC01671563

 MMsINC code: MMs02307587
Type: Neutral
Formula: C23H26N2O
SMILES:   OC(C(NCCNCc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N2O/c26-23(21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)25-17-16-24-18-19-10-4-1-5-11-19/h1-15,22-26H,16-18H2/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.22558  SlogP: 4.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753414  Sterimol/B1: 2.53624  Sterimol/B2: 4.90833  Sterimol/B3: 5.56804
  Sterimol/B4: 6.14636  Sterimol/L: 18.7879 
 
 Surface and Volume Properties
  Accessible surface: 656.02  Positive charged surface: 416.001  Negative charged surface: 240.019  Volume: 368.625
  Hydrophobic surface: 594.409  Hydrophilic surface: 61.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02307588
NCID-ZINC01671563