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CHEMBRIDGE-ZINC04985502

 MMsINC code: MMs00819518
Type: Neutral
Formula: C20H32N2
SMILES:   N(C1CCC(CC1)CC)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H32N2/c1-2-17-8-10-19(11-9-17)21-20-12-14-22(15-13-20)16-18-6-4-3-5-7-18/h3-7,17,19-21H,2,8-16H2,1H3/t17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -4.07723  SlogP: 4.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066523  Sterimol/B1: 2.39345  Sterimol/B2: 4.40317  Sterimol/B3: 4.84737
  Sterimol/B4: 4.97386  Sterimol/L: 18.4317 
 
 Surface and Volume Properties
  Accessible surface: 602.781  Positive charged surface: 459.023  Negative charged surface: 143.757  Volume: 337.75
  Hydrophobic surface: 560.769  Hydrophilic surface: 42.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00819519
CHEMBRIDGE-ZINC04985502