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AURORAFEINCHEMIE-ZINC06666298

 MMsINC code: MMs00478657
Type: Neutral
Formula: C18H31N3O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(=O)CCNC(C)C)cc1
InChI:   InChI=1/C18H31N3O3/c1-13(2)19-10-9-18(23)21-15-5-7-17(8-6-15)24-12-16(22)11-20-14(3)4/h5-8,13-14,16,19-20,22H,9-12H2,1-4H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -2.15945  SlogP: 1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246167  Sterimol/B1: 3.66353  Sterimol/B2: 3.75793  Sterimol/B3: 4.05006
  Sterimol/B4: 4.05141  Sterimol/L: 23.9758 
 
 Surface and Volume Properties
  Accessible surface: 697.916  Positive charged surface: 505.526  Negative charged surface: 192.391  Volume: 356.125
  Hydrophobic surface: 493.419  Hydrophilic surface: 204.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00478658
AURORAFEINCHEMIE-ZINC06666298