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CHEMBRIDGE-ZINC04758617

 MMsINC code: MMs00786011
Type: Neutral
Formula: C19H27N3+2
SMILES:   [NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)Cc1ncccc1
InChI:   InChI=1/C19H25N3/c1-21(15-17-7-3-2-4-8-17)19-10-13-22(14-11-19)16-18-9-5-6-12-20-18/h2-9,12,19H,10-11,13-16H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.446 g/mol  logS: -2.3205  SlogP: 0.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623561  Sterimol/B1: 2.39411  Sterimol/B2: 2.6607  Sterimol/B3: 4.8879
  Sterimol/B4: 6.95897  Sterimol/L: 17.8938 
 
 Surface and Volume Properties
  Accessible surface: 584.264  Positive charged surface: 440.292  Negative charged surface: 143.972  Volume: 327.75
  Hydrophobic surface: 538.491  Hydrophilic surface: 45.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00786012
CHEMBRIDGE-ZINC04758617