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PUBCHEM-ZINC06858912

 MMsINC code: MMs03878438
Type: Neutral
Formula: C23H32N2O
SMILES:   O(CC(C)C)CC(N1CCCC1)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H32N2O/c1-19(2)17-26-18-22(25-15-9-10-16-25)23(20-11-5-3-6-12-20)24-21-13-7-4-8-14-21/h3-8,11-14,19,22-24H,9-10,15-18H2,1-2H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -4.2729  SlogP: 5.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226931  Sterimol/B1: 4.75736  Sterimol/B2: 5.40596  Sterimol/B3: 5.75926
  Sterimol/B4: 7.25885  Sterimol/L: 16.2788 
 
 Surface and Volume Properties
  Accessible surface: 656.934  Positive charged surface: 448.886  Negative charged surface: 208.048  Volume: 384.25
  Hydrophobic surface: 611.385  Hydrophilic surface: 45.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03878439
PUBCHEM-ZINC06858912