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IBS-ZINC02215241

 MMsINC code: MMs01805368
Type: Ionized
Formula: C23H30N5O2+
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CCN1CC[NH+](CC1)C)c1ccccc1
InChI:   InChI=1/C23H29N5O2/c1-26-12-14-28(15-13-26)11-10-22-25-20-16-18(8-9-21(20)27(22)2)24-23(29)17-30-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -3.53248  SlogP: 1.32277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120904  Sterimol/B1: 2.17833  Sterimol/B2: 3.19082  Sterimol/B3: 3.50801
  Sterimol/B4: 8.13222  Sterimol/L: 25.2468 
 
 Surface and Volume Properties
  Accessible surface: 756.766  Positive charged surface: 569.541  Negative charged surface: 187.225  Volume: 416.75
  Hydrophobic surface: 629.334  Hydrophilic surface: 127.432
 
 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:


MMs01805367
IBS-ZINC02215241