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PUBCHEM-ZINC03738233

 MMsINC code: MMs03065207
Type: Neutral
Formula: C21H24N2O
SMILES:   O(CC(C)C)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C21H24N2O/c1-14(2)13-24-16-9-7-15(8-10-16)20-21-18(11-12-22-20)17-5-3-4-6-19(17)23-21/h3-10,14,20,22-23H,11-13H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.3011  SlogP: 4.53327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861212  Sterimol/B1: 2.15324  Sterimol/B2: 4.47274  Sterimol/B3: 5.96524
  Sterimol/B4: 6.64609  Sterimol/L: 17.1554 
 
 Surface and Volume Properties
  Accessible surface: 607.054  Positive charged surface: 418.926  Negative charged surface: 182.58  Volume: 334.875
  Hydrophobic surface: 526.054  Hydrophilic surface: 81
 
 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


MMs03065208
PUBCHEM-ZINC03738233