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CHEMDIV-ZINC00215210

 MMsINC code: MMs00841611
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -1.44168  SlogP: 2.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658981  Sterimol/B1: 2.32504  Sterimol/B2: 3.93632  Sterimol/B3: 4.64232
  Sterimol/B4: 5.16382  Sterimol/L: 16.4686 
 
 Surface and Volume Properties
  Accessible surface: 528.313  Positive charged surface: 383.505  Negative charged surface: 144.807  Volume: 282.625
  Hydrophobic surface: 394.987  Hydrophilic surface: 133.326
 
 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


MMs00841612
CHEMDIV-ZINC00215210