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AURORAFEINCHEMIE-ZINC03614860

 MMsINC code: MMs00456492
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C21H32N2O3/c1-14(2)19(23-20(24)16-11-9-15(3)10-12-16)21(25)22-13-17-7-5-6-8-18(17)26-4/h5-8,14-16,19H,9-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -4.85445  SlogP: 3.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720372  Sterimol/B1: 2.74929  Sterimol/B2: 3.22122  Sterimol/B3: 4.60704
  Sterimol/B4: 7.81043  Sterimol/L: 16.8583 
 
 Surface and Volume Properties
  Accessible surface: 646.137  Positive charged surface: 472.978  Negative charged surface: 173.159  Volume: 374.25
  Hydrophobic surface: 544.632  Hydrophilic surface: 101.505
 
 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.