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ASINEX-ZINC01350237

 MMsINC code: MMs00242712
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(CC)c1ccc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C23H28N4O2/c1-4-29-19-9-7-18(8-10-19)24-23(28)27-11-5-6-17(14-27)22-25-20-12-15(2)16(3)13-21(20)26-22/h7-10,12-13,17H,4-6,11,14H2,1-3H3,(H,24,28)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4057 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: 0.0342688  Sterimol/B1: 2.554  Sterimol/B2: 3.90981  Sterimol/B3: 4.11696
  Sterimol/B4: 8.9831  Sterimol/L: 21.9628 
 
 Surface and Volume Properties
  Accessible surface: 712.593  Positive charged surface: 483.53  Negative charged surface: 229.062  Volume: 390.625
  Hydrophobic surface: 611.712  Hydrophilic surface: 100.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.