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PUBCHEM-ZINC06026745

 MMsINC code: MMs03501648
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-4-17(2)18-10-11-23-21(16-18)19(8-5-6-14-27)26(29-23)25-20-9-7-15-28-22(20)12-13-24(25)30-3/h7,9-13,15-17,29H,4-6,8,14,27H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1524 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: 0.202045  Sterimol/B1: 3.81323  Sterimol/B2: 5.16744  Sterimol/B3: 7.00866
  Sterimol/B4: 8.22309  Sterimol/L: 17.0656 
 
 Surface and Volume Properties
  Accessible surface: 746.764  Positive charged surface: 571.503  Negative charged surface: 168.652  Volume: 427.25
  Hydrophobic surface: 585.01  Hydrophilic surface: 161.754
 
 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:


MMs03501647
PUBCHEM-ZINC06026745