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AURORAFEINCHEMIE-ZINC04083660

 MMsINC code: MMs00467538
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)C)CCC(C)C
InChI:   InChI=1/C27H31N3O2/c1-17(2)13-14-29-16-23(31)30-15-21(19-11-9-18(3)10-12-19)24-20-7-5-6-8-22(20)28-25(24)27(30,4)26(29)32/h5-12,17,21,28H,13-16H2,1-4H3/t21-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.27014  SlogP: 4.86542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666921  Sterimol/B1: 3.34542  Sterimol/B2: 3.76596  Sterimol/B3: 4.59077
  Sterimol/B4: 8.36146  Sterimol/L: 19.641 
 
 Surface and Volume Properties
  Accessible surface: 706.242  Positive charged surface: 455.536  Negative charged surface: 247.739  Volume: 429.625
  Hydrophobic surface: 583.266  Hydrophilic surface: 122.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.