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CHEMDIV-ZINC03655840

 MMsINC code: MMs00914985
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h10-12,16-17,23,25H,4-9,13-14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.65265  SlogP: 2.65842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181218  Sterimol/B1: 2.51793  Sterimol/B2: 3.15825  Sterimol/B3: 3.45701
  Sterimol/B4: 8.83056  Sterimol/L: 22.0593 
 
 Surface and Volume Properties
  Accessible surface: 725.269  Positive charged surface: 553.226  Negative charged surface: 166.074  Volume: 398.25
  Hydrophobic surface: 610.859  Hydrophilic surface: 114.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00914984
CHEMDIV-ZINC03655840