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AURORAFEINCHEMIE-ZINC02621341

 MMsINC code: MMs00455173
Type: Neutral
Formula: C23H29N3O3
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)c2cc(ccc2)C)C(C)C)cc1
InChI:   InChI=1/C23H29N3O3/c1-16(2)21(25-22(27)18-6-4-5-17(3)15-18)23(28)24-19-7-9-20(10-8-19)26-11-13-29-14-12-26/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.951  SlogP: 3.22472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372649  Sterimol/B1: 2.44934  Sterimol/B2: 3.53206  Sterimol/B3: 4.9012
  Sterimol/B4: 7.00276  Sterimol/L: 20.7168 
 
 Surface and Volume Properties
  Accessible surface: 696.646  Positive charged surface: 476.232  Negative charged surface: 220.414  Volume: 395.5
  Hydrophobic surface: 579.72  Hydrophilic surface: 116.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.