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ENAMINE-ZINC03391436

 MMsINC code: MMs01413707
Type: Neutral
Formula: C23H31N3O5
SMILES:   O=C1N(CC(OCC(=O)Nc2cc(C)c(cc2)C)=O)C(=O)NC12CC(CC(C2)C)(C)C
InChI:   InChI=1/C23H31N3O5/c1-14-9-22(4,5)13-23(10-14)20(29)26(21(30)25-23)11-19(28)31-12-18(27)24-17-7-6-15(2)16(3)8-17/h6-8,14H,9-13H2,1-5H3,(H,24,27)(H,25,30)/t14-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -6.40373  SlogP: 2.92194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277039  Sterimol/B1: 3.01019  Sterimol/B2: 3.07269  Sterimol/B3: 4.96134
  Sterimol/B4: 6.177  Sterimol/L: 22.5096 
 
 Surface and Volume Properties
  Accessible surface: 734.294  Positive charged surface: 477.075  Negative charged surface: 257.219  Volume: 411.5
  Hydrophobic surface: 517.401  Hydrophilic surface: 216.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.