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ASINEX-ZINC03847607

 MMsINC code: MMs00290518
Type: Neutral
Formula: C21H32N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H32N2O5/c1-14(2)12-17(19(25)27-6)22-18(24)16(13-15-10-8-7-9-11-15)23-20(26)28-21(3,4)5/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -4.79109  SlogP: 2.82627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142376  Sterimol/B1: 2.3277  Sterimol/B2: 4.50732  Sterimol/B3: 4.81884
  Sterimol/B4: 8.82019  Sterimol/L: 17.1194 
 
 Surface and Volume Properties
  Accessible surface: 670.543  Positive charged surface: 477.442  Negative charged surface: 193.101  Volume: 393.5
  Hydrophobic surface: 505.218  Hydrophilic surface: 165.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.