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PUBCHEM-ZINC05672568

 MMsINC code: MMs03342750
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C(=O)CN(C(=O)c1[nH]c(cc1)-c1ccccc1)C(C(=O)NC1CCCCC1)C)CC
InChI:   InChI=1/C24H31N3O4/c1-3-31-22(28)16-27(17(2)23(29)25-19-12-8-5-9-13-19)24(30)21-15-14-20(26-21)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,19,26H,3,5,8-9,12-13,16H2,1-2H3,(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.12264  SlogP: 3.5244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751674  Sterimol/B1: 2.29388  Sterimol/B2: 4.03731  Sterimol/B3: 4.50579
  Sterimol/B4: 9.64682  Sterimol/L: 18.9909 
 
 Surface and Volume Properties
  Accessible surface: 701.43  Positive charged surface: 454.805  Negative charged surface: 246.625  Volume: 422.25
  Hydrophobic surface: 576.048  Hydrophilic surface: 125.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.