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IBS-ZINC05342980

 MMsINC code: MMs01940410
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H30N4O3/c1-27-22-11-6-18(25-24(29)17-31-20-9-7-19(30-2)8-10-20)16-21(22)26-23(27)12-15-28-13-4-3-5-14-28/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.29028  SlogP: 2.56987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106666  Sterimol/B1: 2.32173  Sterimol/B2: 3.14371  Sterimol/B3: 3.42136
  Sterimol/B4: 8.64836  Sterimol/L: 25.4068 
 
 Surface and Volume Properties
  Accessible surface: 776.541  Positive charged surface: 588.022  Negative charged surface: 188.519  Volume: 428.375
  Hydrophobic surface: 673.917  Hydrophilic surface: 102.624
 
 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:


MMs01940409
IBS-ZINC05342980