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AURORAFEINCHEMIE-ZINC01507793

 MMsINC code: MMs00448502
Type: Neutral
Formula: C25H21N3O
SMILES:   O1c2c(N=CC13N(c1c(c4c(cc1)cccc4)C3(C)C)C)c1c(nccc1)cc2
InChI:   InChI=1/C25H21N3O/c1-24(2)22-17-8-5-4-7-16(17)10-12-20(22)28(3)25(24)15-27-23-18-9-6-14-26-19(18)11-13-21(23)29-25/h4-15H,1-3H3/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.57248  SlogP: 5.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120905  Sterimol/B1: 2.09403  Sterimol/B2: 4.77228  Sterimol/B3: 5.68727
  Sterimol/B4: 6.25222  Sterimol/L: 16.7094 
 
 Surface and Volume Properties
  Accessible surface: 579.441  Positive charged surface: 358.948  Negative charged surface: 208.939  Volume: 365.5
  Hydrophobic surface: 503.385  Hydrophilic surface: 76.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.