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AURORAFEINCHEMIE-ZINC04084643

 MMsINC code: MMs00467848
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)CC(C)C
InChI:   InChI=1/C24H31N3O3/c1-16(2)12-22(23(28)26-14-17-8-10-20(30-3)11-9-17)27-24(29)21-13-18-6-4-5-7-19(18)15-25-21/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.03209  SlogP: 3.08957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492629  Sterimol/B1: 2.48386  Sterimol/B2: 3.70493  Sterimol/B3: 5.50042
  Sterimol/B4: 7.86004  Sterimol/L: 21.8889 
 
 Surface and Volume Properties
  Accessible surface: 737.489  Positive charged surface: 503.611  Negative charged surface: 233.878  Volume: 414.5
  Hydrophobic surface: 595.422  Hydrophilic surface: 142.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.