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ASINEX-ZINC04848265

 MMsINC code: MMs00378652
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(N(CC(=O)NCCC(C)C)c1ccc(cc1)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C23H30N4O3/c1-17(2)13-15-25-22(29)16-27(19-9-7-18(3)8-10-19)23(30)12-11-21(28)26-20-6-4-5-14-24-20/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.50028  SlogP: 3.30422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521883  Sterimol/B1: 2.30134  Sterimol/B2: 2.75089  Sterimol/B3: 5.05369
  Sterimol/B4: 11.3489  Sterimol/L: 21.9748 
 
 Surface and Volume Properties
  Accessible surface: 762.872  Positive charged surface: 533.191  Negative charged surface: 229.682  Volume: 412.875
  Hydrophobic surface: 597.647  Hydrophilic surface: 165.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.