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CHEMBRIDGE-ZINC01225288

 MMsINC code: MMs00690407
Type: Neutral
Formula: C22H34N2
SMILES:   N1(CCN(CC1)CCC=1C(CCCC=1C)(C)C)Cc1ccccc1
InChI:   InChI=1/C22H34N2/c1-19-8-7-12-22(2,3)21(19)11-13-23-14-16-24(17-15-23)18-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.528 g/mol  logS: -4.63125  SlogP: 4.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689159  Sterimol/B1: 2.15047  Sterimol/B2: 3.02844  Sterimol/B3: 4.3246
  Sterimol/B4: 7.01054  Sterimol/L: 17.3109 
 
 Surface and Volume Properties
  Accessible surface: 620.431  Positive charged surface: 464.278  Negative charged surface: 156.153  Volume: 364.25
  Hydrophobic surface: 578.103  Hydrophilic surface: 42.328
 
 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


MMs00690408
CHEMBRIDGE-ZINC01225288