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AURORAFEINCHEMIE-ZINC04085096

 MMsINC code: MMs00467986
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC(C)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c1-16(2)13-22(24(29)26-17(3)18-9-5-4-6-10-18)27-23(28)21-14-19-11-7-8-12-20(19)15-25-21/h4-12,16-17,21-22,25H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t17-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.30892  SlogP: 3.47107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442165  Sterimol/B1: 2.32564  Sterimol/B2: 2.7019  Sterimol/B3: 4.33174
  Sterimol/B4: 9.37269  Sterimol/L: 20.564 
 
 Surface and Volume Properties
  Accessible surface: 718.337  Positive charged surface: 457.615  Negative charged surface: 260.721  Volume: 405.375
  Hydrophobic surface: 586.349  Hydrophilic surface: 131.988
 
 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.