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PUBCHEM-ZINC06145318

 MMsINC code: MMs03562541
Type: Neutral
Formula: C17H22N2O3
SMILES:   O(C(=O)C1CC1C(NC(=O)C1NCCC1)c1ccccc1)C
InChI:   InChI=1/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12-,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.44192  SlogP: 1.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1893  Sterimol/B1: 2.38962  Sterimol/B2: 3.07258  Sterimol/B3: 5.0993
  Sterimol/B4: 9.78673  Sterimol/L: 12.7802 
 
 Surface and Volume Properties
  Accessible surface: 551.445  Positive charged surface: 397.105  Negative charged surface: 154.34  Volume: 301
  Hydrophobic surface: 469.74  Hydrophilic surface: 81.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03562542
PUBCHEM-ZINC06145318