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PUBCHEM-ZINC05974667

 MMsINC code: MMs03470387
Type: Neutral
Formula: C22H21N3
SMILES:   n1ccn(c1)CC(NCc1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C22H21N3/c1-2-8-19(9-3-1)22(16-25-14-13-23-17-25)24-15-20-11-6-10-18-7-4-5-12-21(18)20/h1-14,17,22,24H,15-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.431 g/mol  logS: -5.06373  SlogP: 5.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104663  Sterimol/B1: 2.39325  Sterimol/B2: 3.31236  Sterimol/B3: 4.36503
  Sterimol/B4: 7.78128  Sterimol/L: 15.9282 
 
 Surface and Volume Properties
  Accessible surface: 597.933  Positive charged surface: 370.787  Negative charged surface: 217.036  Volume: 342.75
  Hydrophobic surface: 554.08  Hydrophilic surface: 43.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03470388
PUBCHEM-ZINC05974667