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PUBCHEM-ZINC03741047

 MMsINC code: MMs03066691
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cccc2CC)c1CCCC[NH3+])C
InChI:   InChI=1/C26H31N3O/c1-4-18-9-8-11-19-20(10-6-7-16-27)25(29-24(18)19)21-14-15-23(30-5-2)26-22(21)13-12-17(3)28-26/h8-9,11-15,29H,4-7,10,16,27H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.13071  SlogP: 5.21716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275177  Sterimol/B1: 2.53123  Sterimol/B2: 2.83628  Sterimol/B3: 7.83949
  Sterimol/B4: 10.7235  Sterimol/L: 16.4749 
 
 Surface and Volume Properties
  Accessible surface: 750.014  Positive charged surface: 558.687  Negative charged surface: 184.883  Volume: 429.875
  Hydrophobic surface: 599.79  Hydrophilic surface: 150.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03066690
PUBCHEM-ZINC03741047