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PUBCHEM-ZINC05059753

 MMsINC code: MMs03194698
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCN(CC1)C(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H27N3O4/c1-14(2)13-27-20(25)22-18(19(24)23-7-9-26-10-8-23)11-15-12-21-17-6-4-3-5-16(15)17/h3-6,12,14,18,21H,7-11,13H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.04801  SlogP: 2.31997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12482  Sterimol/B1: 3.56297  Sterimol/B2: 4.49267  Sterimol/B3: 5.57607
  Sterimol/B4: 8.41656  Sterimol/L: 15.1345 
 
 Surface and Volume Properties
  Accessible surface: 656.82  Positive charged surface: 459.895  Negative charged surface: 193.326  Volume: 365.25
  Hydrophobic surface: 495.042  Hydrophilic surface: 161.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.