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IBS-ZINC02362373

 MMsINC code: MMs01843605
Type: Neutral
Formula: C21H28N2O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)C(C)(C)C
InChI:   InChI=1/C21H28N2O3/c1-14-7-8-18-15(10-14)11-16(19(24)22-18)12-23(20(25)21(2,3)4)13-17-6-5-9-26-17/h7-8,10-11,17H,5-6,9,12-13H2,1-4H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.07297  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942109  Sterimol/B1: 3.26276  Sterimol/B2: 4.38493  Sterimol/B3: 5.42739
  Sterimol/B4: 5.5084  Sterimol/L: 16.8072 
 
 Surface and Volume Properties
  Accessible surface: 615.217  Positive charged surface: 429.455  Negative charged surface: 185.761  Volume: 356.25
  Hydrophobic surface: 494.681  Hydrophilic surface: 120.536
 
 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.