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ASINEX-ZINC04902865

 MMsINC code: MMs00399658
Type: Ionized
Formula: C20H22N5O2+
SMILES:   O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCCc1[nH+]c[nH]c1)c1ccccc1
InChI:   InChI=1/C20H21N5O2/c1-25-11-5-8-17(25)12-18(24-19(26)15-6-3-2-4-7-15)20(27)22-10-9-16-13-21-14-23-16/h2-8,11-14H,9-10H2,1H3,(H,21,23)(H,22,27)(H,24,26)/p+1/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -3.09512  SlogP: 1.65627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816171  Sterimol/B1: 2.38579  Sterimol/B2: 2.62519  Sterimol/B3: 4.80955
  Sterimol/B4: 10.6253  Sterimol/L: 16.4427 
 
 Surface and Volume Properties
  Accessible surface: 662.116  Positive charged surface: 477.07  Negative charged surface: 185.045  Volume: 359.125
  Hydrophobic surface: 476.697  Hydrophilic surface: 185.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00399657
ASINEX-ZINC04902865