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IBS-ZINC05347314

 MMsINC code: MMs01942431
Type: Ionized
Formula: C24H27N4O3+
SMILES:   o1c2ncnc(NCC[NH+](C)C)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H26N4O3/c1-28(2)14-13-25-23-21-20(16-5-9-18(29-3)10-6-16)22(31-24(21)27-15-26-23)17-7-11-19(30-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.40111  SlogP: 3.1304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440458  Sterimol/B1: 3.04889  Sterimol/B2: 4.26209  Sterimol/B3: 6.51219
  Sterimol/B4: 8.21336  Sterimol/L: 19.8204 
 
 Surface and Volume Properties
  Accessible surface: 737.671  Positive charged surface: 593.638  Negative charged surface: 139.472  Volume: 418.25
  Hydrophobic surface: 570.307  Hydrophilic surface: 167.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01942430
IBS-ZINC05347314