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CHEMBRIDGE-ZINC02024755

 MMsINC code: MMs00700529
Type: Neutral
Formula: C23H31N2+
SMILES:   [NH+]1(CCCCn2c3c(c4c2cccc4)cccc3)C(CCCC1C)C
InChI:   InChI=1/C23H30N2/c1-18-10-9-11-19(2)24(18)16-7-8-17-25-22-14-5-3-12-20(22)21-13-4-6-15-23(21)25/h3-6,12-15,18-19H,7-11,16-17H2,1-2H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -5.10108  SlogP: 4.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659691  Sterimol/B1: 3.40904  Sterimol/B2: 3.73802  Sterimol/B3: 4.43531
  Sterimol/B4: 8.09867  Sterimol/L: 17.0075 
 
 Surface and Volume Properties
  Accessible surface: 637.743  Positive charged surface: 426.82  Negative charged surface: 199.514  Volume: 373.25
  Hydrophobic surface: 597.27  Hydrophilic surface: 40.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00700530
CHEMBRIDGE-ZINC02024755