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IFLAB-ZINC04304950

 MMsINC code: MMs02038021
Type: Ionized
Formula: C26H40N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C26H39N3O2/c1-25(2,3)20-26(4,5)21-9-11-23(12-10-21)31-19-22(30)18-28-14-16-29(17-15-28)24-8-6-7-13-27-24/h6-13,22,30H,14-20H2,1-5H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.625 g/mol  logS: -6.11039  SlogP: 2.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226746  Sterimol/B1: 2.15212  Sterimol/B2: 3.53272  Sterimol/B3: 5.2405
  Sterimol/B4: 5.68159  Sterimol/L: 25.1648 
 
 Surface and Volume Properties
  Accessible surface: 781.607  Positive charged surface: 593.835  Negative charged surface: 187.772  Volume: 465.375
  Hydrophobic surface: 639.067  Hydrophilic surface: 142.54
 
 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:


MMs02038020
IFLAB-ZINC04304950