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ENAMINE-ZINC03185587

 MMsINC code: MMs01299277
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8606 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: 0.0414366  Sterimol/B1: 2.02629  Sterimol/B2: 3.82922  Sterimol/B3: 5.53586
  Sterimol/B4: 6.00229  Sterimol/L: 20.6395 
 
 Surface and Volume Properties
  Accessible surface: 677.415  Positive charged surface: 475.087  Negative charged surface: 191.561  Volume: 386.375
  Hydrophobic surface: 547.61  Hydrophilic surface: 129.805
 
 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:


MMs01299276
ENAMINE-ZINC03185587