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ASINEX-ZINC04861497

 MMsINC code: MMs00388173
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CCN(CC1)C(=O)N(CC1=Cc2cc(OCC)ccc2NC1=O)C1CCCCC1
InChI:   InChI=1/C23H31N3O4/c1-2-30-20-8-9-21-17(15-20)14-18(22(27)24-21)16-26(19-6-4-3-5-7-19)23(28)25-10-12-29-13-11-25/h8-9,14-15,19H,2-7,10-13,16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.1668  SlogP: 3.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629658  Sterimol/B1: 3.74824  Sterimol/B2: 4.59415  Sterimol/B3: 4.72593
  Sterimol/B4: 6.51408  Sterimol/L: 18.4162 
 
 Surface and Volume Properties
  Accessible surface: 663.255  Positive charged surface: 496.123  Negative charged surface: 167.132  Volume: 399.875
  Hydrophobic surface: 542.623  Hydrophilic surface: 120.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.