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PUBCHEM-ZINC05138261

 MMsINC code: MMs03210253
Type: Neutral
Formula: C24H34N2O
SMILES:   O(CC(C)C)CC(N(Cc1ccccc1)c1ccccc1)CN1CCCC1
InChI:   InChI=1/C24H34N2O/c1-21(2)19-27-20-24(18-25-15-9-10-16-25)26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.549 g/mol  logS: -4.40385  SlogP: 5.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352369  Sterimol/B1: 4.30699  Sterimol/B2: 5.42526  Sterimol/B3: 5.77616
  Sterimol/B4: 6.05181  Sterimol/L: 14.1606 
 
 Surface and Volume Properties
  Accessible surface: 627.692  Positive charged surface: 451.946  Negative charged surface: 175.746  Volume: 395.875
  Hydrophobic surface: 589.016  Hydrophilic surface: 38.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03210254
PUBCHEM-ZINC05138261