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MAYBRIDGE-ZINC00157670

 MMsINC code: MMs02143375
Type: Neutral
Formula: C22H31N3
SMILES:   N(CC)(CC)c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H31N3/c1-3-25(4-2)22-12-10-21(11-13-22)19-24-16-14-23(15-17-24)18-20-8-6-5-7-9-20/h5-13H,3-4,14-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -3.65279  SlogP: 4.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944417  Sterimol/B1: 2.15494  Sterimol/B2: 3.94004  Sterimol/B3: 6.57379
  Sterimol/B4: 6.98661  Sterimol/L: 17.3604 
 
 Surface and Volume Properties
  Accessible surface: 653.034  Positive charged surface: 481.597  Negative charged surface: 171.437  Volume: 373.125
  Hydrophobic surface: 580.2  Hydrophilic surface: 72.834
 
 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


MMs02143376
MAYBRIDGE-ZINC00157670