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NCID-ZINC05892885

 MMsINC code: MMs02510996
Type: Tautomer
Formula: C23H25N3
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)C(N1C3CCCC1)c1ccccc1
InChI:   InChI=1/C23H25N3/c1-2-8-16(9-3-1)23-25-14-7-6-12-20(25)22-21-18(13-15-26(22)23)17-10-4-5-11-19(17)24-21/h1-5,8-11,20,22-24H,6-7,12-15H2/t20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -4.33253  SlogP: 4.82497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110516  Sterimol/B1: 2.77853  Sterimol/B2: 3.09162  Sterimol/B3: 5.09801
  Sterimol/B4: 7.8917  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 579.999  Positive charged surface: 395.939  Negative charged surface: 177.573  Volume: 346
  Hydrophobic surface: 561.568  Hydrophilic surface: 18.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02510995
NCID-ZINC05892885