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AURORAFEINCHEMIE-ZINC04082858

 MMsINC code: MMs00467396
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C2=O)C1CC1)C
InChI:   InChI=1/C25H25N3O3/c1-25-23-22(17-8-3-5-9-19(17)26-23)18(16-7-4-6-10-20(16)31-2)13-28(25)21(29)14-27(24(25)30)15-11-12-15/h3-10,15,18,26H,11-14H2,1-2H3/t18-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.83956  SlogP: 3.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20238  Sterimol/B1: 2.19097  Sterimol/B2: 4.78682  Sterimol/B3: 6.55451
  Sterimol/B4: 7.14094  Sterimol/L: 15.3628 
 
 Surface and Volume Properties
  Accessible surface: 637.286  Positive charged surface: 401.983  Negative charged surface: 231.618  Volume: 397.875
  Hydrophobic surface: 515.78  Hydrophilic surface: 121.506
 
 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.