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IBS-ZINC02158735

 MMsINC code: MMs01797268
Type: Neutral
Formula: C20H27N2O+
SMILES:   OCC1C\2CC3[N+](C/C/2=C\C)(CCC23C1Nc1c2cccc1)C
InChI:   InChI=1/C20H27N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,14-15,18-19,21,23H,8-12H2,1-2H3/q+1/b13-3+/t14-,15-,18-,19-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -2.19839  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208899  Sterimol/B1: 3.23331  Sterimol/B2: 4.48845  Sterimol/B3: 4.53273
  Sterimol/B4: 5.75092  Sterimol/L: 14.3157 
 
 Surface and Volume Properties
  Accessible surface: 510.775  Positive charged surface: 386.098  Negative charged surface: 124.677  Volume: 315.25
  Hydrophobic surface: 401.006  Hydrophilic surface: 109.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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: no related molecules available.