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CHEMBLOCK-ZINC02860765

 MMsINC code: MMs00533911
Type: Neutral
Formula: C18H28N2O2
SMILES:   O(C)c1ccc(cc1)C1(CCCC1)C(=O)NCCCN(C)C
InChI:   InChI=1/C18H28N2O2/c1-20(2)14-6-13-19-17(21)18(11-4-5-12-18)15-7-9-16(22-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -3.07446  SlogP: 2.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832886  Sterimol/B1: 2.09938  Sterimol/B2: 5.32744  Sterimol/B3: 5.7829
  Sterimol/B4: 6.40475  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 594.633  Positive charged surface: 478.002  Negative charged surface: 116.631  Volume: 323.625
  Hydrophobic surface: 557.192  Hydrophilic surface: 37.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00533912
CHEMBLOCK-ZINC02860765