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CHEMDIV-ZINC05028603

 MMsINC code: MMs00980090
Type: Neutral
Formula: C27H23N3O2
SMILES:   O1CCOc2c1cc1C3=NN=C(C3=CN(c1c2)Cc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C27H23N3O2/c1-17-3-7-19(8-4-17)15-30-16-22-26(20-9-5-18(2)6-10-20)28-29-27(22)21-13-24-25(14-23(21)30)32-12-11-31-24/h3-10,13-14,16H,11-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.56309  SlogP: 5.45214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591112  Sterimol/B1: 2.17093  Sterimol/B2: 2.34502  Sterimol/B3: 5.51607
  Sterimol/B4: 10.8458  Sterimol/L: 18.5242 
 
 Surface and Volume Properties
  Accessible surface: 700.833  Positive charged surface: 435.446  Negative charged surface: 265.387  Volume: 408.375
  Hydrophobic surface: 614.447  Hydrophilic surface: 86.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.