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PUBCHEM-ZINC01575419

 MMsINC code: MMs02815068
Type: Neutral
Formula: C23H28N2O
SMILES:   O(CCN(CC)CC)c1cc(-n2c(ccc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C23H28N2O/c1-4-24(5-2)16-17-26-22-13-9-12-21(18-22)25-19(3)14-15-23(25)20-10-7-6-8-11-20/h6-15,18H,4-5,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.85723  SlogP: 5.17332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819821  Sterimol/B1: 3.61995  Sterimol/B2: 4.52386  Sterimol/B3: 4.96962
  Sterimol/B4: 6.86798  Sterimol/L: 17.2228 
 
 Surface and Volume Properties
  Accessible surface: 662.235  Positive charged surface: 434.633  Negative charged surface: 227.602  Volume: 374.25
  Hydrophobic surface: 607.381  Hydrophilic surface: 54.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02815069
PUBCHEM-ZINC01575419