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PUBCHEM-ZINC06713654

 MMsINC code: MMs03847594
Type: Neutral
Formula: C22H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1cc2c(cc1)cccc2)CC
InChI:   InChI=1/C22H25N3/c1-2-17-7-10-21(24-16-17)22(25-13-11-23-12-14-25)20-9-8-18-5-3-4-6-19(18)15-20/h3-10,15-16,22-23H,2,11-14H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -4.38836  SlogP: 3.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130431  Sterimol/B1: 3.01633  Sterimol/B2: 3.92573  Sterimol/B3: 4.12673
  Sterimol/B4: 9.29788  Sterimol/L: 16.0588 
 
 Surface and Volume Properties
  Accessible surface: 605.285  Positive charged surface: 431.141  Negative charged surface: 166.107  Volume: 350.5
  Hydrophobic surface: 548.916  Hydrophilic surface: 56.369
 
 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


MMs03847595
PUBCHEM-ZINC06713654