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ENAMINE-ZINC03348570

 MMsINC code: MMs01387992
Type: Neutral
Formula: C26H35N2+
SMILES:   [NH+]1(Cc2c3c([nH]c2-c2ccc(cc2)CCC)c(ccc3)C)C(CCCC1C)C
InChI:   InChI=1/C26H34N2/c1-5-8-21-13-15-22(16-14-21)26-24(17-28-19(3)10-7-11-20(28)4)23-12-6-9-18(2)25(23)27-26/h6,9,12-16,19-20,27H,5,7-8,10-11,17H2,1-4H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.58 g/mol  logS: -6.99042  SlogP: 5.70799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122768  Sterimol/B1: 4.21935  Sterimol/B2: 4.70272  Sterimol/B3: 5.37637
  Sterimol/B4: 8.18941  Sterimol/L: 16.8204 
 
 Surface and Volume Properties
  Accessible surface: 689.033  Positive charged surface: 484.632  Negative charged surface: 201.239  Volume: 418.5
  Hydrophobic surface: 622.644  Hydrophilic surface: 66.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01387993
ENAMINE-ZINC03348570