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CHEMBRIDGE-ZINC01225346

 MMsINC code: MMs00690425
Type: Neutral
Formula: C21H32N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCC(CC1)CC
InChI:   InChI=1/C21H32N2/c1-2-19-10-12-21(13-11-19)23-17-15-22(16-18-23)14-6-9-20-7-4-3-5-8-20/h3-9,19,21H,2,10-18H2,1H3/b9-6+/t19-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.501 g/mol  logS: -4.31046  SlogP: 4.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672584  Sterimol/B1: 2.33421  Sterimol/B2: 2.98722  Sterimol/B3: 4.20214
  Sterimol/B4: 8.28754  Sterimol/L: 17.3333 
 
 Surface and Volume Properties
  Accessible surface: 619.705  Positive charged surface: 449.871  Negative charged surface: 169.834  Volume: 349.75
  Hydrophobic surface: 578.859  Hydrophilic surface: 40.846
 
 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


MMs00690426
CHEMBRIDGE-ZINC01225346