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CHEMBLOCK-ZINC04013963

 MMsINC code: MMs00541555
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H27N5O3/c1-16(29)28-12-10-27(11-13-28)15-22-25-19-14-17(8-9-20(19)26(22)2)24-23(30)18-6-4-5-7-21(18)31-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.62062  SlogP: 1.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315281  Sterimol/B1: 2.09867  Sterimol/B2: 2.59125  Sterimol/B3: 4.40056
  Sterimol/B4: 9.78715  Sterimol/L: 20.8701 
 
 Surface and Volume Properties
  Accessible surface: 725.969  Positive charged surface: 519.497  Negative charged surface: 206.472  Volume: 416.375
  Hydrophobic surface: 608.108  Hydrophilic surface: 117.861
 
 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:


MMs00541554
CHEMBLOCK-ZINC04013963