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PUBCHEM-ZINC04982452

 MMsINC code: MMs03187746
Type: Neutral
Formula: C23H24N2O
SMILES:   O(c1cc(ccc1)CN1CCCCC1c1cccnc1)c1ccccc1
InChI:   InChI=1/C23H24N2O/c1-2-10-21(11-3-1)26-22-12-6-8-19(16-22)18-25-15-5-4-13-23(25)20-9-7-14-24-17-20/h1-3,6-12,14,16-17,23H,4-5,13,15,18H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -4.30295  SlogP: 5.963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997133  Sterimol/B1: 3.37081  Sterimol/B2: 4.46271  Sterimol/B3: 5.51759
  Sterimol/B4: 6.86329  Sterimol/L: 15.566 
 
 Surface and Volume Properties
  Accessible surface: 621.079  Positive charged surface: 414.618  Negative charged surface: 206.462  Volume: 354.25
  Hydrophobic surface: 602.148  Hydrophilic surface: 18.931
 
 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: 1
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Ions/Tautomers related molecules


MMs03187747
PUBCHEM-ZINC04982452