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IBS-ZINC02332647

 MMsINC code: MMs01834920
Type: Ionized
Formula: C20H29N6O+
SMILES:   O(CC)c1cc2c3ncnc(NCCC[NH+]4CCN(CC4)C)c3[nH]c2cc1
InChI:   InChI=1/C20H28N6O/c1-3-27-15-5-6-17-16(13-15)18-19(24-17)20(23-14-22-18)21-7-4-8-26-11-9-25(2)10-12-26/h5-6,13-14,24H,3-4,7-12H2,1-2H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -3.00043  SlogP: 1.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125398  Sterimol/B1: 3.15917  Sterimol/B2: 3.41983  Sterimol/B3: 3.6455
  Sterimol/B4: 6.61476  Sterimol/L: 23.8906 
 
 Surface and Volume Properties
  Accessible surface: 691.782  Positive charged surface: 568.805  Negative charged surface: 118.414  Volume: 375.125
  Hydrophobic surface: 535.357  Hydrophilic surface: 156.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01834919
IBS-ZINC02332647