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CHEMDIV-ZINC03045023

 MMsINC code: MMs00907475
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CCCC)CC
InChI:   InChI=1/C26H33N3O2/c1-4-7-17-29(5-2)18-16-27-26(30)23-19-25(28-24-11-9-8-10-22(23)24)20-12-14-21(15-13-20)31-6-3/h8-15,19H,4-7,16-18H2,1-3H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -6.13723  SlogP: 3.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252469  Sterimol/B1: 3.01412  Sterimol/B2: 4.3004  Sterimol/B3: 5.33299
  Sterimol/B4: 8.88937  Sterimol/L: 23.2027 
 
 Surface and Volume Properties
  Accessible surface: 810.811  Positive charged surface: 558.628  Negative charged surface: 242.611  Volume: 447.5
  Hydrophobic surface: 671.163  Hydrophilic surface: 139.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00907474
CHEMDIV-ZINC03045023