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IBS-ZINC02362297

 MMsINC code: MMs01843582
Type: Ionized
Formula: C21H23N2O3+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCCCC2C)C(=O)/C/1=C\c1cccnc1
InChI:   InChI=1/C21H22N2O3/c1-14-5-2-3-10-23(14)13-17-18(24)8-7-16-20(25)19(26-21(16)17)11-15-6-4-9-22-12-15/h4,6-9,11-12,14,24H,2-3,5,10,13H2,1H3/p+1/b19-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -3.85682  SlogP: 2.6271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244352  Sterimol/B1: 2.14918  Sterimol/B2: 3.07189  Sterimol/B3: 6.8498
  Sterimol/B4: 8.0853  Sterimol/L: 14.1182 
 
 Surface and Volume Properties
  Accessible surface: 562.253  Positive charged surface: 395.141  Negative charged surface: 167.112  Volume: 345.875
  Hydrophobic surface: 434.651  Hydrophilic surface: 127.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01843581
IBS-ZINC02362297