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CHEMBRIDGE-ZINC00455087

 MMsINC code: MMs00620380
Type: Neutral
Formula: C22H27N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C22H27N3/c1-2-18-7-9-19(10-8-18)16-24-11-13-25(14-12-24)17-20-15-23-22-6-4-3-5-21(20)22/h3-10,15,23H,2,11-14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.479 g/mol  logS: -4.35  SlogP: 4.58087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078732  Sterimol/B1: 3.25219  Sterimol/B2: 3.52743  Sterimol/B3: 4.66151
  Sterimol/B4: 6.7097  Sterimol/L: 18.5352 
 
 Surface and Volume Properties
  Accessible surface: 636.564  Positive charged surface: 445.318  Negative charged surface: 186.435  Volume: 356.5
  Hydrophobic surface: 558.444  Hydrophilic surface: 78.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00620381
CHEMBRIDGE-ZINC00455087