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PUBCHEM-ZINC03688283

 MMsINC code: MMs03042633
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(c1CCCC[NH3+])c(cc(c2)C)C)C
InChI:   InChI=1/C26H31N3O/c1-5-30-23-12-11-19(20-10-9-18(4)28-26(20)23)25-21(8-6-7-13-27)24-17(3)14-16(2)15-22(24)29-25/h9-12,14-15,29H,5-8,13,27H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.40286  SlogP: 5.27163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207179  Sterimol/B1: 2.45514  Sterimol/B2: 6.73854  Sterimol/B3: 7.90541
  Sterimol/B4: 8.05192  Sterimol/L: 17.0076 
 
 Surface and Volume Properties
  Accessible surface: 762.254  Positive charged surface: 559.238  Negative charged surface: 197.88  Volume: 425.625
  Hydrophobic surface: 619.325  Hydrophilic surface: 142.929
 
 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:


MMs03042632
PUBCHEM-ZINC03688283