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CHEMBRIDGE-ZINC04981016

 MMsINC code: MMs00818341
Type: Tautomer
Formula: C22H31N3+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccc(N(C)C)cc1)Cc1ccccc1
InChI:   InChI=1/C22H29N3/c1-23(2)22-12-10-20(11-13-22)9-6-14-24-15-17-25(18-16-24)19-21-7-4-3-5-8-21/h3-13H,14-19H2,1-2H3/p+2/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -3.45541  SlogP: 1.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600866  Sterimol/B1: 3.2255  Sterimol/B2: 4.58658  Sterimol/B3: 4.79849
  Sterimol/B4: 6.51928  Sterimol/L: 19.2228 
 
 Surface and Volume Properties
  Accessible surface: 677.195  Positive charged surface: 526.89  Negative charged surface: 150.305  Volume: 382.125
  Hydrophobic surface: 623.945  Hydrophilic surface: 53.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00818340
CHEMBRIDGE-ZINC04981016