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AURORAFEINCHEMIE-ZINC04083912

 MMsINC code: MMs00467609
Type: Neutral
Formula: C20H27N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.28308  SlogP: 0.78907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744205  Sterimol/B1: 2.37926  Sterimol/B2: 3.03469  Sterimol/B3: 3.83508
  Sterimol/B4: 8.95063  Sterimol/L: 16.5157 
 
 Surface and Volume Properties
  Accessible surface: 639.093  Positive charged surface: 441.54  Negative charged surface: 197.553  Volume: 362.5
  Hydrophobic surface: 468.643  Hydrophilic surface: 170.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.