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ASINEX-ZINC04856737

 MMsINC code: MMs00385456
Type: Ionized
Formula: C23H29N6O2+
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccccc1)CCC
InChI:   InChI=1/C23H28N6O2/c1-2-6-20(28-13-11-27(12-14-28)19-7-4-3-5-8-19)23-24-25-26-29(23)16-18-9-10-21-22(15-18)31-17-30-21/h3-5,7-10,15,20H,2,6,11-14,16-17H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -3.54614  SlogP: 2.0583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788055  Sterimol/B1: 2.38473  Sterimol/B2: 3.6214  Sterimol/B3: 4.4806
  Sterimol/B4: 8.57233  Sterimol/L: 19.439 
 
 Surface and Volume Properties
  Accessible surface: 678.404  Positive charged surface: 438.661  Negative charged surface: 206.384  Volume: 417.5
  Hydrophobic surface: 548.055  Hydrophilic surface: 130.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00385455
ASINEX-ZINC04856737