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IBS-ZINC05207752

 MMsINC code: MMs01930651
Type: Ionized
Formula: C23H31N6O+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ncccc1)CCC
InChI:   InChI=1/C23H30N6O/c1-3-6-23(30)25-18-8-9-20-19(17-18)26-22(27(20)2)10-12-28-13-15-29(16-14-28)21-7-4-5-11-24-21/h4-5,7-9,11,17H,3,6,10,12-16H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.28909  SlogP: 2.01367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282312  Sterimol/B1: 2.54198  Sterimol/B2: 3.64732  Sterimol/B3: 3.90418
  Sterimol/B4: 9.09994  Sterimol/L: 23.635 
 
 Surface and Volume Properties
  Accessible surface: 753.461  Positive charged surface: 574.498  Negative charged surface: 178.963  Volume: 418.75
  Hydrophobic surface: 618.974  Hydrophilic surface: 134.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01930650
IBS-ZINC05207752