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IFLAB-ZINC03893715

 MMsINC code: MMs02006558
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)C[NH+]1CCCCCC1
InChI:   InChI=1/C24H30N2O2/c1-28-22-12-10-19(11-13-22)24-16-20-8-4-5-9-23(20)26(24)18-21(27)17-25-14-6-2-3-7-15-25/h4-5,8-13,16,21,27H,2-3,6-7,14-15,17-18H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -4.64123  SlogP: 3.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13756  Sterimol/B1: 2.53209  Sterimol/B2: 3.49147  Sterimol/B3: 4.48886
  Sterimol/B4: 13.2381  Sterimol/L: 15.0507 
 
 Surface and Volume Properties
  Accessible surface: 675.918  Positive charged surface: 505.735  Negative charged surface: 164.513  Volume: 400.375
  Hydrophobic surface: 634.28  Hydrophilic surface: 41.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02006557
IFLAB-ZINC03893715