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COMGENEX-ZINC04915128

 MMsINC code: MMs01167950
Type: Neutral
Formula: C20H28N2O2
SMILES:   o1c(ccc1C)CN(C(=O)CNC(CC)C)CCc1ccccc1
InChI:   InChI=1/C20H28N2O2/c1-4-16(2)21-14-20(23)22(15-19-11-10-17(3)24-19)13-12-18-8-6-5-7-9-18/h5-11,16,21H,4,12-15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.94248  SlogP: 3.81379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983616  Sterimol/B1: 2.21916  Sterimol/B2: 3.59231  Sterimol/B3: 5.80618
  Sterimol/B4: 8.19315  Sterimol/L: 16.641 
 
 Surface and Volume Properties
  Accessible surface: 645.487  Positive charged surface: 405.267  Negative charged surface: 240.22  Volume: 354.625
  Hydrophobic surface: 558.83  Hydrophilic surface: 86.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01167951
COMGENEX-ZINC04915128