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PUBCHEM-ZINC03738360

 MMsINC code: MMs03065313
Type: Neutral
Formula: C23H28N2O
SMILES:   O(CCCC)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C23H28N2O/c1-4-5-11-26-18-8-6-7-17(14-18)22-23-19(9-10-24-22)20-13-15(2)12-16(3)21(20)25-23/h6-8,12-14,22,24-25H,4-5,9-11H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -5.24894  SlogP: 5.29421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488651  Sterimol/B1: 2.98141  Sterimol/B2: 4.31339  Sterimol/B3: 5.14578
  Sterimol/B4: 7.56191  Sterimol/L: 19.5396 
 
 Surface and Volume Properties
  Accessible surface: 663.147  Positive charged surface: 461.358  Negative charged surface: 195.983  Volume: 369.125
  Hydrophobic surface: 609.975  Hydrophilic surface: 53.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065314
PUBCHEM-ZINC03738360