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IBS-ZINC02236511

 MMsINC code: MMs01811896
Type: Neutral
Formula: C20H26N2O3
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cccc2)C(=O)CC(C)C
InChI:   InChI=1/C20H26N2O3/c1-14(2)10-19(23)22(13-17-7-5-9-25-17)12-16-11-15-6-3-4-8-18(15)21-20(16)24/h3-4,6,8,11,14,17H,5,7,9-10,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.22595  SlogP: 3.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113703  Sterimol/B1: 2.79209  Sterimol/B2: 2.99982  Sterimol/B3: 4.90196
  Sterimol/B4: 9.47393  Sterimol/L: 14.8589 
 
 Surface and Volume Properties
  Accessible surface: 615.466  Positive charged surface: 441.66  Negative charged surface: 173.806  Volume: 346.25
  Hydrophobic surface: 502.336  Hydrophilic surface: 113.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.