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AURORAFEINCHEMIE-ZINC05302077

 MMsINC code: MMs00473547
Type: Neutral
Formula: C23H33N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C23H33N3O4/c1-23(2,3)30-22(29)26-15-17-10-8-7-9-16(17)13-19(26)21(28)24-14-20(27)25-18-11-5-4-6-12-18/h7-10,18-19H,4-6,11-15H2,1-3H3,(H,24,28)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.48362  SlogP: 3.17987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502929  Sterimol/B1: 2.111  Sterimol/B2: 3.38365  Sterimol/B3: 5.2704
  Sterimol/B4: 9.83086  Sterimol/L: 19.5504 
 
 Surface and Volume Properties
  Accessible surface: 740.082  Positive charged surface: 527.649  Negative charged surface: 212.433  Volume: 411.375
  Hydrophobic surface: 597.588  Hydrophilic surface: 142.494
 
 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.