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CHEMBRIDGE-ZINC00046690

 MMsINC code: MMs00584788
Type: Neutral
Formula: C20H26N3+
SMILES:   [NH+]1(CCN(\N=C\c2ccc(cc2)C)CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C20H25N3/c1-17-3-7-19(8-4-17)15-21-23-13-11-22(12-14-23)16-20-9-5-18(2)6-10-20/h3-10,15H,11-14,16H2,1-2H3/p+1/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -3.99671  SlogP: 2.30444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433476  Sterimol/B1: 2.22987  Sterimol/B2: 3.53623  Sterimol/B3: 3.85424
  Sterimol/B4: 6.29319  Sterimol/L: 20.868 
 
 Surface and Volume Properties
  Accessible surface: 630.5  Positive charged surface: 455.274  Negative charged surface: 175.226  Volume: 340.25
  Hydrophobic surface: 597.562  Hydrophilic surface: 32.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00584789
CHEMBRIDGE-ZINC00046690