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PUBCHEM-ZINC05379716

 MMsINC code: MMs03252180
Type: Neutral
Formula: C20H27N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)COCc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H27N3O5/c1-20(2,3)28-19(25)22-17(18(24)26-4)10-16-11-23(13-21-16)14-27-12-15-8-6-5-7-9-15/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.32629  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499392  Sterimol/B1: 2.77034  Sterimol/B2: 2.80312  Sterimol/B3: 4.84396
  Sterimol/B4: 10.2118  Sterimol/L: 19.408 
 
 Surface and Volume Properties
  Accessible surface: 732.413  Positive charged surface: 521.315  Negative charged surface: 211.098  Volume: 381.625
  Hydrophobic surface: 576.726  Hydrophilic surface: 155.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.