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PUBCHEM-ZINC03687954

 MMsINC code: MMs03042397
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7402 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: 0.130969  Sterimol/B1: 4.23119  Sterimol/B2: 4.26622  Sterimol/B3: 5.08474
  Sterimol/B4: 9.05985  Sterimol/L: 19.22 
 
 Surface and Volume Properties
  Accessible surface: 752.54  Positive charged surface: 586.228  Negative charged surface: 160.095  Volume: 428.125
  Hydrophobic surface: 583.56  Hydrophilic surface: 168.98
 
 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:


MMs03042396
PUBCHEM-ZINC03687954