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PUBCHEM-ZINC03738135

 MMsINC code: MMs03065165
Type: Neutral
Formula: C22H27N3O
SMILES:   O(CCN(C)C)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C22H27N3O/c1-15-4-9-20-19(14-15)18-10-11-23-21(22(18)24-20)16-5-7-17(8-6-16)26-13-12-25(2)3/h4-9,14,21,23-24H,10-13H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.94216  SlogP: 3.74729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598417  Sterimol/B1: 2.46223  Sterimol/B2: 2.98511  Sterimol/B3: 5.53416
  Sterimol/B4: 7.98432  Sterimol/L: 19.4332 
 
 Surface and Volume Properties
  Accessible surface: 658.725  Positive charged surface: 492.354  Negative charged surface: 160.743  Volume: 364.75
  Hydrophobic surface: 619.794  Hydrophilic surface: 38.931
 
 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


MMs03065166
PUBCHEM-ZINC03738135