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NCID-ZINC04429977

 MMsINC code: MMs02387928
Type: Ionized
Formula: C24H31N2O4+
SMILES:   O(C(=O)C1(CC[NH+](CC1)CC(O)c1ccc(NC(=O)C)cc1)c1ccccc1)CC
InChI:   InChI=1/C24H30N2O4/c1-3-30-23(29)24(20-7-5-4-6-8-20)13-15-26(16-14-24)17-22(28)19-9-11-21(12-10-19)25-18(2)27/h4-12,22,28H,3,13-17H2,1-2H3,(H,25,27)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.1051  SlogP: 1.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484836  Sterimol/B1: 2.3953  Sterimol/B2: 3.68337  Sterimol/B3: 4.09976
  Sterimol/B4: 9.62079  Sterimol/L: 21.4191 
 
 Surface and Volume Properties
  Accessible surface: 731.557  Positive charged surface: 487.526  Negative charged surface: 244.032  Volume: 421.125
  Hydrophobic surface: 585.634  Hydrophilic surface: 145.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02387927
NCID-ZINC04429977