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PUBCHEM-ZINC06224689

 MMsINC code: MMs03619704
Type: Neutral
Formula: C19H28N2O3
SMILES:   OC(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)C(CC)C
InChI:   InChI=1/C19H28N2O3/c1-3-14(2)17(18(22)23)20-19(24)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,24)(H,22,23)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.51168  SlogP: 3.14997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678519  Sterimol/B1: 2.33613  Sterimol/B2: 2.68528  Sterimol/B3: 4.45319
  Sterimol/B4: 7.28879  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 609.754  Positive charged surface: 407.18  Negative charged surface: 202.574  Volume: 340.5
  Hydrophobic surface: 462.485  Hydrophilic surface: 147.269
 
 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


MMs03619705
PUBCHEM-ZINC06224689