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PUBCHEM-ZINC00441334

 MMsINC code: MMs02683817
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(CC(=O)N1CCN(CC1)C1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O2/c1-16-6-8-19(9-7-16)24-15-20(23)22-12-10-21(11-13-22)18-5-3-4-17(2)14-18/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.00885  SlogP: 3.09672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539689  Sterimol/B1: 2.46206  Sterimol/B2: 4.05924  Sterimol/B3: 4.2544
  Sterimol/B4: 7.37703  Sterimol/L: 18.9546 
 
 Surface and Volume Properties
  Accessible surface: 628.526  Positive charged surface: 458.842  Negative charged surface: 169.684  Volume: 349
  Hydrophobic surface: 562.698  Hydrophilic surface: 65.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02683818
PUBCHEM-ZINC00441334