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ENAMINE-ZINC05061356

 MMsINC code: MMs01580479
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)C(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17-13-14-18(2)21(15-17)27-25(30)23(19-9-5-3-6-10-19)31-22(28)16-26-24(29)20-11-7-4-8-12-20/h3-15,23H,16H2,1-2H3,(H,26,29)(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.3379  SlogP: 4.05194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100385  Sterimol/B1: 2.51506  Sterimol/B2: 3.49441  Sterimol/B3: 6.95916
  Sterimol/B4: 9.25884  Sterimol/L: 20.4805 
 
 Surface and Volume Properties
  Accessible surface: 746.926  Positive charged surface: 427.809  Negative charged surface: 319.117  Volume: 407.125
  Hydrophobic surface: 643.716  Hydrophilic surface: 103.21
 
 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.