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ENAMINE-ZINC05798018

 MMsINC code: MMs01640325
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCCC2)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H31N3O3/c1-15(2)16-10-12-17(13-11-16)22(3)20(27)25(21(28)24-22)14-19(26)23-18-8-6-4-5-7-9-18/h10-13,15,18H,4-9,14H2,1-3H3,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -5.79289  SlogP: 3.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911131  Sterimol/B1: 2.47014  Sterimol/B2: 3.87853  Sterimol/B3: 3.97544
  Sterimol/B4: 9.78471  Sterimol/L: 16.1688 
 
 Surface and Volume Properties
  Accessible surface: 678.664  Positive charged surface: 468.06  Negative charged surface: 210.604  Volume: 385.5
  Hydrophobic surface: 502.638  Hydrophilic surface: 176.026
 
 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.