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CHEMSTAR-ZINC03028221

 MMsINC code: MMs01082741
Type: Neutral
Formula: C20H23N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N)CO
InChI:   InChI=1/C20H23N3O5/c21-18(25)16(11-14-7-3-1-4-8-14)22-19(26)17(12-24)23-20(27)28-13-15-9-5-2-6-10-15/h1-10,16-17,24H,11-13H2,(H2,21,25)(H,22,26)(H,23,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -3.68579  SlogP: 0.75287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626477  Sterimol/B1: 2.5275  Sterimol/B2: 3.37349  Sterimol/B3: 4.77575
  Sterimol/B4: 9.2234  Sterimol/L: 18.0837 
 
 Surface and Volume Properties
  Accessible surface: 670.73  Positive charged surface: 407.319  Negative charged surface: 263.411  Volume: 362.625
  Hydrophobic surface: 454.025  Hydrophilic surface: 216.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.