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PUBCHEM-ZINC06020701

 MMsINC code: MMs03495836
Type: Neutral
Formula: C22H31N3O3
SMILES:   O(C(CN(C)C)C)c1ncccc1C(=O)c1ccc(OC(CN(C)C)C)cc1
InChI:   InChI=1/C22H31N3O3/c1-16(14-24(3)4)27-19-11-9-18(10-12-19)21(26)20-8-7-13-23-22(20)28-17(2)15-25(5)6/h7-13,16-17H,14-15H2,1-6H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -3.06177  SlogP: 2.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11245  Sterimol/B1: 2.82678  Sterimol/B2: 3.17273  Sterimol/B3: 6.40531
  Sterimol/B4: 8.85021  Sterimol/L: 17.9235 
 
 Surface and Volume Properties
  Accessible surface: 716.224  Positive charged surface: 565.125  Negative charged surface: 151.099  Volume: 400.875
  Hydrophobic surface: 640.175  Hydrophilic surface: 76.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495837
PUBCHEM-ZINC06020701