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IBS-ZINC02296728

 MMsINC code: MMs01826528
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C23H28N2O2/c1-27-19-7-8-22-20(14-19)21(15-24-22)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,23-24,26H,9-13,16H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -4.14121  SlogP: 2.84297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526908  Sterimol/B1: 2.555  Sterimol/B2: 3.43706  Sterimol/B3: 4.52225
  Sterimol/B4: 8.66433  Sterimol/L: 18.559 
 
 Surface and Volume Properties
  Accessible surface: 677.831  Positive charged surface: 483.454  Negative charged surface: 189.405  Volume: 380.5
  Hydrophobic surface: 576.739  Hydrophilic surface: 101.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01826527
IBS-ZINC02296728