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ENAMINE-ZINC03375819

 MMsINC code: MMs01404136
Type: Neutral
Formula: C25H27N3O5
SMILES:   O(C(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C(C)C)CC(=O)NC(=O)c1n(ccc1)
C
InChI:   InChI=1/C25H27N3O5/c1-16(2)23(25(32)33-15-22(30)27-24(31)20-12-7-13-28(20)3)26-21(29)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-13,16,23H,14-15H2,1-3H3,(H,26,29)(H,27,30,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.507 g/mol  logS: -5.42721  SlogP: 2.72057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452902  Sterimol/B1: 2.52936  Sterimol/B2: 2.8729  Sterimol/B3: 4.88303
  Sterimol/B4: 8.87569  Sterimol/L: 22.7544 
 
 Surface and Volume Properties
  Accessible surface: 764.184  Positive charged surface: 467.41  Negative charged surface: 289.078  Volume: 429.375
  Hydrophobic surface: 583.144  Hydrophilic surface: 181.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.