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CHEMBRIDGE-ZINC01784752

 MMsINC code: MMs00697453
Type: Tautomer
Formula: C22H30N2
SMILES:   N(CCCCN1c2c(CCc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)17-9-10-18-24-21-13-7-5-11-19(21)15-16-20-12-6-8-14-22(20)24/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.3109  SlogP: 5.04524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135507  Sterimol/B1: 3.62237  Sterimol/B2: 4.51691  Sterimol/B3: 5.13681
  Sterimol/B4: 7.60451  Sterimol/L: 14.2377 
 
 Surface and Volume Properties
  Accessible surface: 627.118  Positive charged surface: 435.459  Negative charged surface: 191.659  Volume: 360.25
  Hydrophobic surface: 579.139  Hydrophilic surface: 47.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00697452
CHEMBRIDGE-ZINC01784752