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ENAMINE-ZINC03457462

 MMsINC code: MMs01454921
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C(C(=O)N(C)C1CCCCC1)C)C(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H28N2O3/c1-15(21(25)23(2)17-8-4-3-5-9-17)26-20(24)13-12-16-14-22-19-11-7-6-10-18(16)19/h6-7,10-11,14-15,17,22H,3-5,8-9,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.86483  SlogP: 3.82327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361  Sterimol/B1: 2.12408  Sterimol/B2: 3.48302  Sterimol/B3: 3.98195
  Sterimol/B4: 8.05378  Sterimol/L: 19.7543 
 
 Surface and Volume Properties
  Accessible surface: 657.117  Positive charged surface: 443.875  Negative charged surface: 208.527  Volume: 363.5
  Hydrophobic surface: 531.485  Hydrophilic surface: 125.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.