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AURORAFEINCHEMIE-ZINC02108873

 MMsINC code: MMs00450304
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CC=C
InChI:   InChI=1/C25H25N3O3/c1-3-13-27-15-22(29)28-20(25(27)30)14-18-16-9-5-7-11-19(16)26-23(18)24(28)17-10-6-8-12-21(17)31-4-2/h3,5-12,20,24,26H,1,4,13-15H2,2H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.90885  SlogP: 3.53297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186341  Sterimol/B1: 2.3267  Sterimol/B2: 2.62801  Sterimol/B3: 6.90693
  Sterimol/B4: 9.6826  Sterimol/L: 15.6907 
 
 Surface and Volume Properties
  Accessible surface: 671.838  Positive charged surface: 425.202  Negative charged surface: 242.159  Volume: 402.75
  Hydrophobic surface: 524.406  Hydrophilic surface: 147.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.