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SIAL-ZINC04535892

 MMsINC code: MMs03919282
Type: Neutral
Formula: C23H27N3O5
SMILES:   Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H27N3O5/c24-18(13-16-8-10-17(27)11-9-16)22(29)26-12-4-7-20(26)21(28)25-19(23(30)31)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-20,27H,4,7,12-14,24H2,(H,25,28)(H,30,31)/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -3.36606  SlogP: 1.06504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379516  Sterimol/B1: 3.18704  Sterimol/B2: 3.34152  Sterimol/B3: 3.98418
  Sterimol/B4: 8.40107  Sterimol/L: 19.89 
 
 Surface and Volume Properties
  Accessible surface: 703.498  Positive charged surface: 449.587  Negative charged surface: 253.911  Volume: 405.25
  Hydrophobic surface: 489.773  Hydrophilic surface: 213.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.