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AURORAFEINCHEMIE-ZINC03985243

 MMsINC code: MMs00459904
Type: Neutral
Formula: C20H27N3O5
SMILES:   O=C1N(C(CC(C)C)C(=O)NC(CC(C)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H27N3O5/c1-11(2)9-15(19(26)27)21-17(24)16(10-12(3)4)23-18(25)13-7-5-6-8-14(13)22-20(23)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -5.11916  SlogP: 2.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149203  Sterimol/B1: 2.35368  Sterimol/B2: 4.69319  Sterimol/B3: 6.29668
  Sterimol/B4: 7.0217  Sterimol/L: 16.8204 
 
 Surface and Volume Properties
  Accessible surface: 653.461  Positive charged surface: 402.481  Negative charged surface: 250.981  Volume: 369.75
  Hydrophobic surface: 398.284  Hydrophilic surface: 255.177
 
 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


MMs00459905
AURORAFEINCHEMIE-ZINC03985243