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PUBCHEM-ZINC00239268

 MMsINC code: MMs02644147
Type: Neutral
Formula: C18H28N2O2
SMILES:   O(C)c1ccccc1CN1CC(CCC1)C(=O)N(CC)CC
InChI:   InChI=1/C18H28N2O2/c1-4-20(5-2)18(21)16-10-8-12-19(14-16)13-15-9-6-7-11-17(15)22-3/h6-7,9,11,16H,4-5,8,10,12-14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -2.33657  SlogP: 3.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970523  Sterimol/B1: 2.98841  Sterimol/B2: 3.28033  Sterimol/B3: 4.593
  Sterimol/B4: 6.19443  Sterimol/L: 16.5826 
 
 Surface and Volume Properties
  Accessible surface: 585.163  Positive charged surface: 446.859  Negative charged surface: 138.304  Volume: 323.25
  Hydrophobic surface: 511.236  Hydrophilic surface: 73.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02644148
PUBCHEM-ZINC00239268