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PUBCHEM-ZINC03631945

 MMsINC code: MMs03027932
Type: Neutral
Formula: C20H26N2O
SMILES:   Oc1cc(ccc1)C1(CN(C1)CCc1ccc(N)cc1)CCC
InChI:   InChI=1/C20H26N2O/c1-2-11-20(17-4-3-5-19(23)13-17)14-22(15-20)12-10-16-6-8-18(21)9-7-16/h3-9,13,23H,2,10-12,14-15,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.76171  SlogP: 3.57057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090599  Sterimol/B1: 2.29896  Sterimol/B2: 2.3669  Sterimol/B3: 4.89134
  Sterimol/B4: 8.65306  Sterimol/L: 16.0947 
 
 Surface and Volume Properties
  Accessible surface: 608.521  Positive charged surface: 380.463  Negative charged surface: 187.16  Volume: 333.625
  Hydrophobic surface: 460.229  Hydrophilic surface: 148.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03027933
PUBCHEM-ZINC03631945