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IBS-ZINC04041427

 MMsINC code: MMs01876942
Type: Ionized
Formula: C24H25N2O4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C=C\c1c3c([nH]c1)cccc3)c
2OC
InChI:   InChI=1/C24H24N2O4/c1-26-10-9-15-11-21-23(30-14-29-21)24(28-2)22(15)20(26)12-17(27)8-7-16-13-25-19-6-4-3-5-18(16)19/h3-8,11,13,20,25H,9-10,12,14H2,1-2H3/p+1/b8-7+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -4.19818  SlogP: 2.78517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188607  Sterimol/B1: 2.44641  Sterimol/B2: 3.61388  Sterimol/B3: 6.09612
  Sterimol/B4: 10.0887  Sterimol/L: 15.7146 
 
 Surface and Volume Properties
  Accessible surface: 681.631  Positive charged surface: 484.871  Negative charged surface: 191.337  Volume: 393.375
  Hydrophobic surface: 551.548  Hydrophilic surface: 130.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01876941
IBS-ZINC04041427