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ASINEX-ZINC01326565

 MMsINC code: MMs00235478
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(CC)c1ccccc1NC(=O)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4O2/c1-4-29-21-8-6-5-7-18(21)26-23(28)27-11-9-17(10-12-27)22-24-19-13-15(2)16(3)14-20(19)25-22/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,24,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.15546  SlogP: 4.98994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491838  Sterimol/B1: 2.43388  Sterimol/B2: 2.88525  Sterimol/B3: 5.07185
  Sterimol/B4: 9.04246  Sterimol/L: 20.0277 
 
 Surface and Volume Properties
  Accessible surface: 710.168  Positive charged surface: 485.949  Negative charged surface: 224.22  Volume: 391.375
  Hydrophobic surface: 614.143  Hydrophilic surface: 96.025
 
 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.