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AURORAFEINCHEMIE-ZINC03613628

 MMsINC code: MMs00456491
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)c1cccc(C)c1C)c1ccccc1
InChI:   InChI=1/C24H31N3O2/c1-17(2)22(25-23(28)20-10-6-5-7-11-20)24(29)27-15-13-26(14-16-27)21-12-8-9-18(3)19(21)4/h5-12,17,22H,13-16H2,1-4H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.83332  SlogP: 3.40664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626433  Sterimol/B1: 3.02689  Sterimol/B2: 3.51567  Sterimol/B3: 4.82321
  Sterimol/B4: 6.4482  Sterimol/L: 20.6909 
 
 Surface and Volume Properties
  Accessible surface: 674.999  Positive charged surface: 431.528  Negative charged surface: 243.47  Volume: 404.875
  Hydrophobic surface: 583.625  Hydrophilic surface: 91.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.