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PUBCHEM-ZINC03687955

 MMsINC code: MMs03042399
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-4-17(2)18-10-12-23-22(16-18)20(8-5-6-14-27)25(29-23)21-11-13-24(30-3)26-19(21)9-7-15-28-26/h7,9-13,15-17,29H,4-6,8,14,27H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.834  SlogP: 5.46977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12605  Sterimol/B1: 3.30813  Sterimol/B2: 5.41441  Sterimol/B3: 6.19761
  Sterimol/B4: 8.01429  Sterimol/L: 19.1617 
 
 Surface and Volume Properties
  Accessible surface: 756.477  Positive charged surface: 588.835  Negative charged surface: 161.135  Volume: 429.375
  Hydrophobic surface: 589.915  Hydrophilic surface: 166.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042398
PUBCHEM-ZINC03687955