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ASINEX-ZINC04355795

 MMsINC code: MMs00327025
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C(N1CCCC1)c1ccccc1NC(=O)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C21H25N5O2/c27-19(16-8-14-26(15-9-16)21-22-10-5-11-23-21)24-18-7-2-1-6-17(18)20(28)25-12-3-4-13-25/h1-2,5-7,10-11,16H,3-4,8-9,12-15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.7147  SlogP: 2.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316072  Sterimol/B1: 2.37348  Sterimol/B2: 3.30806  Sterimol/B3: 4.32847
  Sterimol/B4: 8.53327  Sterimol/L: 18.879 
 
 Surface and Volume Properties
  Accessible surface: 653.622  Positive charged surface: 506.228  Negative charged surface: 147.394  Volume: 367.5
  Hydrophobic surface: 572.539  Hydrophilic surface: 81.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.