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AURORAFEINCHEMIE-ZINC05244420

 MMsINC code: MMs00473079
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c1-4-16(3)22(24(29)26-20-12-10-17(5-2)11-13-20)27-23(28)21-14-18-8-6-7-9-19(18)15-25-21/h6-13,16,21-22,25H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.71336  SlogP: 3.69924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579912  Sterimol/B1: 3.57442  Sterimol/B2: 4.48664  Sterimol/B3: 5.01263
  Sterimol/B4: 7.78338  Sterimol/L: 20.173 
 
 Surface and Volume Properties
  Accessible surface: 708.662  Positive charged surface: 464.214  Negative charged surface: 244.448  Volume: 404.375
  Hydrophobic surface: 571.547  Hydrophilic surface: 137.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.