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ANALYTICONDISCOVERY-ZINC04277814

 MMsINC code: MMs00035350
Type: Neutral
Formula: C20H27N3O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C)C(OC)=O
InChI:   InChI=1/C20H27N3O6/c1-13(24)22-9-10-23(14(2)25)18(12-22)19(26)21-17(20(27)29-4)11-15-5-7-16(28-3)8-6-15/h5-8,17-18H,9-12H2,1-4H3,(H,21,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -2.34775  SlogP: -0.02533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871072  Sterimol/B1: 2.55393  Sterimol/B2: 3.18807  Sterimol/B3: 4.09488
  Sterimol/B4: 12.6367  Sterimol/L: 15.3691 
 
 Surface and Volume Properties
  Accessible surface: 663.507  Positive charged surface: 488.137  Negative charged surface: 175.37  Volume: 382.875
  Hydrophobic surface: 554.058  Hydrophilic surface: 109.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.