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ENAMINE-ZINC04190134

 MMsINC code: MMs01532629
Type: Ionized
Formula: C26H41N3O2+2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CC[NH+](CC1)CCO)c1ccncc1)C(C)(C)
C
InChI:   InChI=1/C26H39N3O2/c1-25(2,3)21-17-20(18-22(24(21)31)26(4,5)6)23(19-7-9-27-10-8-19)29-13-11-28(12-14-29)15-16-30/h7-10,17-18,23,30-31H,11-16H2,1-6H3/p+2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.633 g/mol  logS: -4.61181  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35138  Sterimol/B1: 2.79612  Sterimol/B2: 4.5873  Sterimol/B3: 8.10681
  Sterimol/B4: 9.81565  Sterimol/L: 15.5341 
 
 Surface and Volume Properties
  Accessible surface: 745.316  Positive charged surface: 604.708  Negative charged surface: 140.607  Volume: 464.25
  Hydrophobic surface: 556.167  Hydrophilic surface: 189.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01532628
ENAMINE-ZINC04190134