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IBS-ZINC04028383

 MMsINC code: MMs01875570
Type: Ionized
Formula: C24H32NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C=C\C1CC=C(CC1C)C)c2OC
InChI:   InChI=1/C24H31NO4/c1-15-5-6-17(16(2)11-15)7-8-19(26)13-20-22-18(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5,7-8,12,16-17,20H,6,9-11,13-14H2,1-4H3/p+1/b8-7+/t16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.523 g/mol  logS: -4.61655  SlogP: 3.13907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15694  Sterimol/B1: 2.67414  Sterimol/B2: 6.02435  Sterimol/B3: 6.73154
  Sterimol/B4: 7.38657  Sterimol/L: 16.0076 
 
 Surface and Volume Properties
  Accessible surface: 699.512  Positive charged surface: 562.629  Negative charged surface: 136.883  Volume: 406.375
  Hydrophobic surface: 582.087  Hydrophilic surface: 117.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01875569
IBS-ZINC04028383