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CHEMBRIDGE-ZINC01229380

 MMsINC code: MMs00691891
Type: Neutral
Formula: C20H30N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H30N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-8,18,20H,9-17H2,1H3/b8-5+/t18-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.79524  SlogP: 3.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417988  Sterimol/B1: 2.41182  Sterimol/B2: 4.10837  Sterimol/B3: 4.69997
  Sterimol/B4: 5.07755  Sterimol/L: 18.5908 
 
 Surface and Volume Properties
  Accessible surface: 596.062  Positive charged surface: 435.382  Negative charged surface: 160.68  Volume: 333.25
  Hydrophobic surface: 560.849  Hydrophilic surface: 35.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00691892
CHEMBRIDGE-ZINC01229380