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ASINEX-ZINC04929603

 MMsINC code: MMs00404959
Type: Neutral
Formula: C21H23N5O2
SMILES:   O1CCN(CC1)c1ccccc1NC(=O)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C21H23N5O2/c1-16(17-7-3-2-4-8-17)26-15-19(23-24-26)21(27)22-18-9-5-6-10-20(18)25-11-13-28-14-12-25/h2-10,15-16H,11-14H2,1H3,(H,22,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -3.6721  SlogP: 3.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821417  Sterimol/B1: 2.21144  Sterimol/B2: 3.91046  Sterimol/B3: 6.44758
  Sterimol/B4: 6.77787  Sterimol/L: 16.5535 
 
 Surface and Volume Properties
  Accessible surface: 658.673  Positive charged surface: 418.703  Negative charged surface: 239.97  Volume: 363.75
  Hydrophobic surface: 530.383  Hydrophilic surface: 128.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.