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IBS-ZINC02358011

 MMsINC code: MMs01842390
Type: Neutral
Formula: C23H25N2O2+
SMILES:   O(CC)c1ccc(cc1)C(=O)C([n+]1cc(n2CCCc12)-c1ccccc1)C
InChI:   InChI=1/C23H25N2O2/c1-3-27-20-13-11-19(12-14-20)23(26)17(2)25-16-21(18-8-5-4-6-9-18)24-15-7-10-22(24)25/h4-6,8-9,11-14,16-17H,3,7,10,15H2,1-2H3/q+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.465 g/mol  logS: -5.16942  SlogP: 4.59327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481148  Sterimol/B1: 2.92473  Sterimol/B2: 4.9187  Sterimol/B3: 5.31326
  Sterimol/B4: 5.86181  Sterimol/L: 20.1155 
 
 Surface and Volume Properties
  Accessible surface: 664.936  Positive charged surface: 437.748  Negative charged surface: 227.188  Volume: 372
  Hydrophobic surface: 570.451  Hydrophilic surface: 94.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.