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ASINEX-ZINC01350672

 MMsINC code: MMs00242825
Type: Neutral
Formula: C23H30N4O
SMILES:   O=C(NC1CCCCC1)C1CCN(CC1)c1nc(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C23H30N4O/c1-17-16-21(26-22(24-17)18-8-4-2-5-9-18)27-14-12-19(13-15-27)23(28)25-20-10-6-3-7-11-20/h2,4-5,8-9,16,19-20H,3,6-7,10-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -5.47803  SlogP: 4.11732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212244  Sterimol/B1: 2.15353  Sterimol/B2: 3.09126  Sterimol/B3: 3.56116
  Sterimol/B4: 9.69051  Sterimol/L: 20.9783 
 
 Surface and Volume Properties
  Accessible surface: 693.768  Positive charged surface: 491.948  Negative charged surface: 196.509  Volume: 388.25
  Hydrophobic surface: 631.581  Hydrophilic surface: 62.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.