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IBS-ZINC05490042

 MMsINC code: MMs01953627
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2C)C(C(=O)c2c3c([nH]c2)cccc3)C)cc1
InChI:   InChI=1/C23H27N3O2/c1-16-15-25(12-13-26(16)18-8-10-19(28-3)11-9-18)17(2)23(27)21-14-24-22-7-5-4-6-20(21)22/h4-11,14,16-17,24H,12-13,15H2,1-3H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -4.42858  SlogP: 2.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495936  Sterimol/B1: 2.25966  Sterimol/B2: 2.34042  Sterimol/B3: 5.06029
  Sterimol/B4: 7.80868  Sterimol/L: 21.2604 
 
 Surface and Volume Properties
  Accessible surface: 671.053  Positive charged surface: 460.557  Negative charged surface: 205.314  Volume: 391.25
  Hydrophobic surface: 548.424  Hydrophilic surface: 122.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01953626
IBS-ZINC05490042