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NCID-ZINC04774518

 MMsINC code: MMs02403840
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O(C)c1cc2NC=3C4(C5[NH+](CC4)CC=CC5(CC=3C(OC)=O)CC)c2cc1
InChI:   InChI=1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.53684  SlogP: 1.8127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178156  Sterimol/B1: 2.51986  Sterimol/B2: 5.74533  Sterimol/B3: 6.31143
  Sterimol/B4: 6.78893  Sterimol/L: 15.5543 
 
 Surface and Volume Properties
  Accessible surface: 598.333  Positive charged surface: 469.096  Negative charged surface: 129.236  Volume: 365.625
  Hydrophobic surface: 487.01  Hydrophilic surface: 111.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02403839
NCID-ZINC04774518