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IBS-ZINC02313740

 MMsINC code: MMs01830077
Type: Ionized
Formula: C23H27N4O3+
SMILES:   o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c2C1
InChI:   InChI=1/C23H26N4O3/c1-16-4-5-19-17(13-16)18-14-27(7-6-20(18)24-19)22(28)15-25-8-10-26(11-9-25)23(29)21-3-2-12-30-21/h2-5,12-13,24H,6-11,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.13402  SlogP: 1.26129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461383  Sterimol/B1: 2.23829  Sterimol/B2: 3.41728  Sterimol/B3: 4.58789
  Sterimol/B4: 8.06882  Sterimol/L: 22.1705 
 
 Surface and Volume Properties
  Accessible surface: 709.956  Positive charged surface: 484.664  Negative charged surface: 219.433  Volume: 399.125
  Hydrophobic surface: 590.921  Hydrophilic surface: 119.035
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01830076
IBS-ZINC02313740