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PUBCHEM-ZINC01856466

 MMsINC code: MMs02828294
Type: Neutral
Formula: C20H28N2O2
SMILES:   O1CCN(CC1)CCOCCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C20H28N2O2/c1-3-7-19-17(5-1)18-6-2-4-8-20(18)22(19)12-16-24-15-11-21-9-13-23-14-10-21/h1,3,5,7H,2,4,6,8-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -2.98961  SlogP: 3.13524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519926  Sterimol/B1: 2.44486  Sterimol/B2: 3.08214  Sterimol/B3: 3.86804
  Sterimol/B4: 9.10104  Sterimol/L: 16.5653 
 
 Surface and Volume Properties
  Accessible surface: 625.362  Positive charged surface: 503.269  Negative charged surface: 116.249  Volume: 340.625
  Hydrophobic surface: 603.874  Hydrophilic surface: 21.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02828295
PUBCHEM-ZINC01856466