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AURORAFEINCHEMIE-ZINC02111490

 MMsINC code: MMs00450397
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C1CC1
InChI:   InChI=1/C25H25N3O3/c1-2-31-21-10-6-4-8-17(21)24-23-18(16-7-3-5-9-19(16)26-23)13-20-25(30)27(15-11-12-15)14-22(29)28(20)24/h3-10,15,20,24,26H,2,11-14H2,1H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.965  SlogP: 3.50937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183598  Sterimol/B1: 2.248  Sterimol/B2: 2.46515  Sterimol/B3: 7.59326
  Sterimol/B4: 10.051  Sterimol/L: 15.6803 
 
 Surface and Volume Properties
  Accessible surface: 677.278  Positive charged surface: 441.831  Negative charged surface: 230.066  Volume: 396.75
  Hydrophobic surface: 547.996  Hydrophilic surface: 129.282
 
 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.