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PUBCHEM-ZINC03738945

 MMsINC code: MMs03065577
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-13-8-9-17-16(12-13)14-10-11-22-19(20(14)23-17)15-6-5-7-18(24-2)21(15)25-3/h5-9,12,19,22-23H,4,10-11H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.99832  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543163  Sterimol/B1: 3.35023  Sterimol/B2: 3.83013  Sterimol/B3: 4.17081
  Sterimol/B4: 6.30704  Sterimol/L: 19.5411 
 
 Surface and Volume Properties
  Accessible surface: 632.267  Positive charged surface: 481.228  Negative charged surface: 145.621  Volume: 349.625
  Hydrophobic surface: 556.187  Hydrophilic surface: 76.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065578
PUBCHEM-ZINC03738945