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AURORAFEINCHEMIE-ZINC02097264

 MMsINC code: MMs00449730
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc(cc1)C(C)C)C(CC)C
InChI:   InChI=1/C27H31N3O2/c1-5-17(4)29-15-24(31)30-23(27(29)32)14-21-20-8-6-7-9-22(20)28-25(21)26(30)19-12-10-18(11-13-19)16(2)3/h6-13,16-17,23,26,28H,5,14-15H2,1-4H3/t17-,23+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.39558  SlogP: 4.87017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147058  Sterimol/B1: 2.52553  Sterimol/B2: 5.27156  Sterimol/B3: 6.78747
  Sterimol/B4: 9.20862  Sterimol/L: 15.4534 
 
 Surface and Volume Properties
  Accessible surface: 711.21  Positive charged surface: 471.458  Negative charged surface: 234.469  Volume: 429.625
  Hydrophobic surface: 570.649  Hydrophilic surface: 140.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.