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ASINEX-ZINC04858203

 MMsINC code: MMs00386159
Type: Ionized
Formula: C23H29N4O3+
SMILES:   O(C)c1cc(OC)ccc1NC(=O)C[NH+]1CCC(n2c3c(nc2C)cccc3)CC1
InChI:   InChI=1/C23H28N4O3/c1-16-24-19-6-4-5-7-21(19)27(16)17-10-12-26(13-11-17)15-23(28)25-20-9-8-18(29-2)14-22(20)30-3/h4-9,14,17H,10-13,15H2,1-3H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.21395  SlogP: 2.31592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404546  Sterimol/B1: 2.29289  Sterimol/B2: 3.32468  Sterimol/B3: 5.45371
  Sterimol/B4: 8.17708  Sterimol/L: 19.7224 
 
 Surface and Volume Properties
  Accessible surface: 723.637  Positive charged surface: 536.899  Negative charged surface: 186.738  Volume: 409.375
  Hydrophobic surface: 633.382  Hydrophilic surface: 90.255
 
 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:


MMs00386158
ASINEX-ZINC04858203