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ANALYTICONDISCOVERY-ZINC04277782

 MMsINC code: MMs00035310
Type: Neutral
Formula: C19H27N3O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCNC1)C(=O)COC)C(OC)=O
InChI:   InChI=1/C19H27N3O6/c1-26-12-17(23)22-9-8-20-11-16(22)18(24)21-15(19(25)28-3)10-13-4-6-14(27-2)7-5-13/h4-7,15-16,20H,8-12H2,1-3H3,(H,21,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.44 g/mol  logS: -2.17603  SlogP: -0.65773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20889  Sterimol/B1: 2.11469  Sterimol/B2: 4.92346  Sterimol/B3: 6.76675
  Sterimol/B4: 9.4116  Sterimol/L: 13.509 
 
 Surface and Volume Properties
  Accessible surface: 660.712  Positive charged surface: 542.916  Negative charged surface: 117.796  Volume: 370.375
  Hydrophobic surface: 560.441  Hydrophilic surface: 100.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.