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PUBCHEM-ZINC03740648

 MMsINC code: MMs03066437
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2C(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-4-30-23-14-13-22(21-12-8-16-28-26(21)23)25-19(9-5-6-15-27)20-11-7-10-18(17(2)3)24(20)29-25/h7-8,10-14,16-17,29H,4-6,9,15,27H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.33254  SlogP: 5.46977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178201  Sterimol/B1: 2.23077  Sterimol/B2: 3.05511  Sterimol/B3: 7.35658
  Sterimol/B4: 11.0817  Sterimol/L: 16.6062 
 
 Surface and Volume Properties
  Accessible surface: 749.237  Positive charged surface: 566.524  Negative charged surface: 176.587  Volume: 428.5
  Hydrophobic surface: 573.797  Hydrophilic surface: 175.44
 
 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:


MMs03066436
PUBCHEM-ZINC03740648