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ANALYTICONDISCOVERY-ZINC03838713

 MMsINC code: MMs00026127
Type: Neutral
Formula: C20H23N3O5
SMILES:   o1cccc1C(=O)N1CC(NCC1)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H23N3O5/c1-27-20(26)15(12-14-6-3-2-4-7-14)22-18(24)16-13-23(10-9-21-16)19(25)17-8-5-11-28-17/h2-8,11,15-16,21H,9-10,12-13H2,1H3,(H,22,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -3.50248  SlogP: 0.59407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10741  Sterimol/B1: 1.969  Sterimol/B2: 4.3193  Sterimol/B3: 4.70442
  Sterimol/B4: 11.0108  Sterimol/L: 16.8332 
 
 Surface and Volume Properties
  Accessible surface: 662.531  Positive charged surface: 430.56  Negative charged surface: 231.971  Volume: 364.375
  Hydrophobic surface: 550.657  Hydrophilic surface: 111.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.