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CHEMBRIDGE-ZINC02306452

 MMsINC code: MMs00706749
Type: Neutral
Formula: C22H23N2+
SMILES:   [nH+]1c2c(n(CCCC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H22N2/c1-2-3-15-24-21-14-7-6-13-20(21)23-22(24)16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14H,2-3,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.44 g/mol  logS: -6.23103  SlogP: 5.26587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27411  Sterimol/B1: 2.3491  Sterimol/B2: 2.98578  Sterimol/B3: 6.08062
  Sterimol/B4: 8.85518  Sterimol/L: 13.8258 
 
 Surface and Volume Properties
  Accessible surface: 561.312  Positive charged surface: 366.555  Negative charged surface: 189.757  Volume: 339.875
  Hydrophobic surface: 501.564  Hydrophilic surface: 59.748
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00706750
CHEMBRIDGE-ZINC02306452