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AURORAFEINCHEMIE-ZINC02132196

 MMsINC code: MMs00451202
Type: Neutral
Formula: C19H27N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(C)C)c1ccccc1
InChI:   InChI=1/C19H27N3O4/c1-12(2)15(20)18(24)22-10-8-14(9-11-22)17(23)21-16(19(25)26)13-6-4-3-5-7-13/h3-7,12,14-16H,8-11,20H2,1-2H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -2.3244  SlogP: 1.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098587  Sterimol/B1: 3.24888  Sterimol/B2: 3.6294  Sterimol/B3: 5.22803
  Sterimol/B4: 6.12427  Sterimol/L: 17.4258 
 
 Surface and Volume Properties
  Accessible surface: 612.136  Positive charged surface: 399.122  Negative charged surface: 213.014  Volume: 349.75
  Hydrophobic surface: 395.844  Hydrophilic surface: 216.292
 
 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.