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PUBCHEM-ZINC03735400

 MMsINC code: MMs03063519
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CC)c1ccccc1C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C21H24N2O2/c1-3-24-14-9-10-18-17(13-14)15-11-12-22-20(21(15)23-18)16-7-5-6-8-19(16)25-4-2/h5-10,13,20,22-23H,3-4,11-12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.27515  SlogP: 4.29587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124271  Sterimol/B1: 4.39921  Sterimol/B2: 4.77721  Sterimol/B3: 5.07147
  Sterimol/B4: 6.4542  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 621.485  Positive charged surface: 425.338  Negative charged surface: 190.169  Volume: 343.375
  Hydrophobic surface: 544.848  Hydrophilic surface: 76.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03063520
PUBCHEM-ZINC03735400