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PUBCHEM-ZINC06546577

 MMsINC code: MMs03789829
Type: Neutral
Formula: C22H25N3
SMILES:   n1c2c(ccc1C(N1CCCNCC1)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H25N3/c1-17-7-9-19(10-8-17)22(25-15-4-13-23-14-16-25)21-12-11-18-5-2-3-6-20(18)24-21/h2-3,5-12,22-23H,4,13-16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -4.35716  SlogP: 4.02342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21013  Sterimol/B1: 2.47256  Sterimol/B2: 2.74769  Sterimol/B3: 5.37463
  Sterimol/B4: 9.19974  Sterimol/L: 14.6563 
 
 Surface and Volume Properties
  Accessible surface: 588.536  Positive charged surface: 399.112  Negative charged surface: 184.227  Volume: 342.375
  Hydrophobic surface: 561.409  Hydrophilic surface: 27.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03789830
PUBCHEM-ZINC06546577