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PUBCHEM-ZINC04679098

 MMsINC code: MMs03154226
Type: Neutral
Formula: C22H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCC1C2CC(C1)C=C2
InChI:   InChI=1/C22H29N3O2/c1-3-27-20-8-6-17(7-9-20)21-15-24-22(25(21)10-11-26-2)23-14-19-13-16-4-5-18(19)12-16/h4-9,15-16,18-19H,3,10-14H2,1-2H3,(H,23,24)/t16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.61995  SlogP: 4.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270768  Sterimol/B1: 3.29713  Sterimol/B2: 3.37447  Sterimol/B3: 4.13149
  Sterimol/B4: 7.30892  Sterimol/L: 20.7872 
 
 Surface and Volume Properties
  Accessible surface: 685.105  Positive charged surface: 529.952  Negative charged surface: 155.153  Volume: 377.125
  Hydrophobic surface: 582.889  Hydrophilic surface: 102.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.