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PUBCHEM-ZINC03602505

 MMsINC code: MMs03019311
Type: Neutral
Formula: C19H31N3O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C19H31N3O3/c1-14(2)20-12-17(23)13-25-18-10-8-16(9-11-18)22-19(24)21-15-6-4-3-5-7-15/h8-11,14-15,17,20,23H,3-7,12-13H2,1-2H3,(H2,21,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -3.16853  SlogP: 2.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256948  Sterimol/B1: 3.48844  Sterimol/B2: 3.58908  Sterimol/B3: 4.16108
  Sterimol/B4: 4.41865  Sterimol/L: 23.0802 
 
 Surface and Volume Properties
  Accessible surface: 686.051  Positive charged surface: 508.82  Negative charged surface: 177.231  Volume: 361.75
  Hydrophobic surface: 527.16  Hydrophilic surface: 158.891
 
 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


MMs03019312
PUBCHEM-ZINC03602505