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PUBCHEM-ZINC03737734

 MMsINC code: MMs03064825
Type: Neutral
Formula: C21H24N2O
SMILES:   O(CC)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C21H24N2O/c1-4-24-19-12-14(3)13(2)11-17(19)20-21-16(9-10-22-20)15-7-5-6-8-18(15)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.8454  SlogP: 4.51401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261437  Sterimol/B1: 2.38446  Sterimol/B2: 3.14223  Sterimol/B3: 6.2296
  Sterimol/B4: 9.24813  Sterimol/L: 14.7216 
 
 Surface and Volume Properties
  Accessible surface: 588.997  Positive charged surface: 391.337  Negative charged surface: 191.916  Volume: 331
  Hydrophobic surface: 544.175  Hydrophilic surface: 44.822
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064826
PUBCHEM-ZINC03737734