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ASINEX-ZINC01360645

 MMsINC code: MMs00246229
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C(C)c1cc(NC(=O)N(CCc2[nH]c3c(n2)cccc3)C2CCCC2)ccc1
InChI:   InChI=1/C23H26N4O2/c1-16(28)17-7-6-8-18(15-17)24-23(29)27(19-9-2-3-10-19)14-13-22-25-20-11-4-5-12-21(20)26-22/h4-8,11-12,15,19H,2-3,9-10,13-14H2,1H3,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.67128  SlogP: 4.78467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038029  Sterimol/B1: 2.98822  Sterimol/B2: 3.88824  Sterimol/B3: 4.1373
  Sterimol/B4: 7.80618  Sterimol/L: 20.5174 
 
 Surface and Volume Properties
  Accessible surface: 685.884  Positive charged surface: 430.665  Negative charged surface: 255.219  Volume: 385.5
  Hydrophobic surface: 577.908  Hydrophilic surface: 107.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.