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ASINEX-ZINC04904925

 MMsINC code: MMs00400664
Type: Ionized
Formula: C23H28N5O2+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H27N5O2/c1-16-4-6-18(7-5-16)23(30)24-19-8-9-21-20(14-19)25-22(26(21)3)15-27-10-12-28(13-11-27)17(2)29/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)=77.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -4.04416  SlogP: 2.00662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316665  Sterimol/B1: 3.40973  Sterimol/B2: 3.80244  Sterimol/B3: 3.80567
  Sterimol/B4: 8.36657  Sterimol/L: 21.8654 
 
 Surface and Volume Properties
  Accessible surface: 724.068  Positive charged surface: 503.039  Negative charged surface: 221.029  Volume: 406.375
  Hydrophobic surface: 615.88  Hydrophilic surface: 108.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00400663
ASINEX-ZINC04904925