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ASINEX-ZINC04471409

 MMsINC code: MMs00339120
Type: Ionized
Formula: C21H25N4O4+
SMILES:   O=C(N\C(=C/c1ccccc1)\C(=O)NCCC[NH+](C)C)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H24N4O4/c1-24(2)14-6-13-22-21(27)19(15-16-7-4-3-5-8-16)23-20(26)17-9-11-18(12-10-17)25(28)29/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,27)(H,23,26)/p+1/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.90835  SlogP: 1.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714688  Sterimol/B1: 2.40113  Sterimol/B2: 4.29684  Sterimol/B3: 5.23927
  Sterimol/B4: 8.4668  Sterimol/L: 18.6319 
 
 Surface and Volume Properties
  Accessible surface: 719.116  Positive charged surface: 455.742  Negative charged surface: 263.373  Volume: 388.875
  Hydrophobic surface: 511.491  Hydrophilic surface: 207.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00339119
ASINEX-ZINC04471409