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ASINEX-ZINC04967205

 MMsINC code: MMs00416042
Type: Neutral
Formula: C19H26N2O5
SMILES:   O1CCCC1CNC(=O)C(OC(=O)c1n(c2c(occ2)c1)C)CCCC
InChI:   InChI=1/C19H26N2O5/c1-3-4-7-16(18(22)20-12-13-6-5-9-24-13)26-19(23)15-11-17-14(21(15)2)8-10-25-17/h8,10-11,13,16H,3-7,9,12H2,1-2H3,(H,20,22)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -4.0979  SlogP: 3.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624757  Sterimol/B1: 2.41735  Sterimol/B2: 3.40291  Sterimol/B3: 4.17691
  Sterimol/B4: 9.77056  Sterimol/L: 19.1397 
 
 Surface and Volume Properties
  Accessible surface: 664.115  Positive charged surface: 471.246  Negative charged surface: 192.869  Volume: 351.5
  Hydrophobic surface: 554.565  Hydrophilic surface: 109.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.