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ENAMINE-ZINC03185585

 MMsINC code: MMs01299275
Type: Ionized
Formula: C22H34N2O2+2
SMILES:   O(CC(O)C[NH2+]C1CC([NH2+]C(C1)(C)C)(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H32N2O2/c1-21(2)12-18(13-22(3,4)24-21)23-14-19(25)15-26-20-10-9-16-7-5-6-8-17(16)11-20/h5-11,18-19,23-25H,12-15H2,1-4H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -4.45692  SlogP: 1.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423976  Sterimol/B1: 2.08155  Sterimol/B2: 3.73039  Sterimol/B3: 5.27443
  Sterimol/B4: 5.81379  Sterimol/L: 20.8303 
 
 Surface and Volume Properties
  Accessible surface: 684.986  Positive charged surface: 477.848  Negative charged surface: 195.198  Volume: 387.75
  Hydrophobic surface: 555.058  Hydrophilic surface: 129.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01299274
ENAMINE-ZINC03185585