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NCID-ZINC05518727

 MMsINC code: MMs02469751
Type: Neutral
Formula: C25H31N3O6
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CC(C)C
InChI:   InChI=1/C25H31N3O6/c1-18(2)13-21(28-25(32)34-17-20-11-7-4-8-12-20)24(31)27-14-22(29)26-15-23(30)33-16-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3,(H,26,29)(H,27,31)(H,28,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -5.68846  SlogP: 2.8361  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022145  Sterimol/B1: 2.13491  Sterimol/B2: 2.66822  Sterimol/B3: 4.67233
  Sterimol/B4: 9.43316  Sterimol/L: 27.359 
 
 Surface and Volume Properties
  Accessible surface: 865.01  Positive charged surface: 551.516  Negative charged surface: 313.494  Volume: 454.5
  Hydrophobic surface: 634.959  Hydrophilic surface: 230.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.