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ASINEX-ZINC01346294

 MMsINC code: MMs00241830
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(C(C(=O)NC1CCCC1)c1ccccc1)C1CC1)c1cn(nc1)C(C)C
InChI:   InChI=1/C23H30N4O2/c1-16(2)26-15-18(14-24-26)23(29)27(20-12-13-20)21(17-8-4-3-5-9-17)22(28)25-19-10-6-7-11-19/h3-5,8-9,14-16,19-21H,6-7,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.85826  SlogP: 4.0597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174773  Sterimol/B1: 4.08923  Sterimol/B2: 5.58562  Sterimol/B3: 6.44452
  Sterimol/B4: 7.42108  Sterimol/L: 15.7258 
 
 Surface and Volume Properties
  Accessible surface: 679.055  Positive charged surface: 449.126  Negative charged surface: 229.929  Volume: 400.5
  Hydrophobic surface: 542.769  Hydrophilic surface: 136.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.