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IBS-ZINC02242033

 MMsINC code: MMs01813684
Type: Ionized
Formula: C24H27N6O+
SMILES:   O=C(N(Cc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C24H26N6O/c1-18-20-12-6-7-13-21(20)24-26-25-22(30(24)27-18)16-29(19-10-4-2-5-11-19)23(31)17-28-14-8-3-9-15-28/h2,4-7,10-13H,3,8-9,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.521 g/mol  logS: -5.55432  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761727  Sterimol/B1: 3.2705  Sterimol/B2: 3.90209  Sterimol/B3: 5.78721
  Sterimol/B4: 7.20792  Sterimol/L: 18.9936 
 
 Surface and Volume Properties
  Accessible surface: 681.015  Positive charged surface: 463.578  Negative charged surface: 217.437  Volume: 411.125
  Hydrophobic surface: 587.993  Hydrophilic surface: 93.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01813683
IBS-ZINC02242033