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ASINEX-ZINC04574707

 MMsINC code: MMs00353046
Type: Neutral
Formula: C19H28N4O5
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NC(C(CC)C)C(=O)N)C
InChI:   InChI=1/C19H28N4O5/c1-4-12(2)16(17(20)25)23-18(26)13(3)22-15(24)10-21-19(27)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,27)(H,22,24)(H,23,26)/t12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.456 g/mol  logS: -3.80471  SlogP: 0.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373193  Sterimol/B1: 2.35804  Sterimol/B2: 3.42377  Sterimol/B3: 4.59085
  Sterimol/B4: 6.71352  Sterimol/L: 22.4266 
 
 Surface and Volume Properties
  Accessible surface: 718.936  Positive charged surface: 463.331  Negative charged surface: 255.605  Volume: 379.625
  Hydrophobic surface: 435.724  Hydrophilic surface: 283.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.