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PUBCHEM-ZINC06224687

 MMsINC code: MMs03619701
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H28N2O3/c1-5-13(3)16(17(21)19-14(4)6-2)20-18(22)23-12-15-10-8-7-9-11-15/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,19,21)(H,20,22)/t13-,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -3.88256  SlogP: 3.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821334  Sterimol/B1: 2.00052  Sterimol/B2: 2.60211  Sterimol/B3: 4.72837
  Sterimol/B4: 9.31077  Sterimol/L: 17.2474 
 
 Surface and Volume Properties
  Accessible surface: 634.961  Positive charged surface: 417.614  Negative charged surface: 217.347  Volume: 335.375
  Hydrophobic surface: 477.79  Hydrophilic surface: 157.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.