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AURORAFEINCHEMIE-ZINC05517362

 MMsINC code: MMs00475961
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)C(NC(=O)N)C(CC)C)cc1
InChI:   InChI=1/C20H25N3O3/c1-3-14(2)18(23-20(21)25)19(24)22-16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,24)(H3,21,23,25)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -4.771  SlogP: 3.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540789  Sterimol/B1: 2.37046  Sterimol/B2: 2.64783  Sterimol/B3: 5.9211
  Sterimol/B4: 6.96376  Sterimol/L: 20.1912 
 
 Surface and Volume Properties
  Accessible surface: 650.297  Positive charged surface: 414.756  Negative charged surface: 235.541  Volume: 354.875
  Hydrophobic surface: 466.717  Hydrophilic surface: 183.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.