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PUBCHEM-ZINC01999561

 MMsINC code: MMs02841917
Type: Neutral
Formula: C18H31N3O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -2.35732  SlogP: 1.67437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243422  Sterimol/B1: 3.3072  Sterimol/B2: 3.82789  Sterimol/B3: 4.07161
  Sterimol/B4: 4.98046  Sterimol/L: 23.1347 
 
 Surface and Volume Properties
  Accessible surface: 701.719  Positive charged surface: 504.899  Negative charged surface: 196.82  Volume: 357
  Hydrophobic surface: 494.472  Hydrophilic surface: 207.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02841918
PUBCHEM-ZINC01999561