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ENAMINE-ZINC03392366

 MMsINC code: MMs01414405
Type: Neutral
Formula: C20H30N2O2
SMILES:   O1CCN(CC1)C(C(NC(=O)CC1CCCC1)C)c1ccccc1
InChI:   InChI=1/C20H30N2O2/c1-16(21-19(23)15-17-7-5-6-8-17)20(18-9-3-2-4-10-18)22-11-13-24-14-12-22/h2-4,9-10,16-17,20H,5-8,11-15H2,1H3,(H,21,23)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.21556  SlogP: 3.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120249  Sterimol/B1: 2.08448  Sterimol/B2: 2.87494  Sterimol/B3: 5.291
  Sterimol/B4: 8.15713  Sterimol/L: 16.6634 
 
 Surface and Volume Properties
  Accessible surface: 602.523  Positive charged surface: 459.583  Negative charged surface: 142.94  Volume: 345.375
  Hydrophobic surface: 544.046  Hydrophilic surface: 58.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01414406
ENAMINE-ZINC03392366