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NCID-ZINC01609907

 MMsINC code: MMs02260866
Type: Ionized
Formula: C22H29N2O3+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(C2[NH+](CC(C1)CC2CC)CC3)C(OC)=O
InChI:   InChI=1/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/p+1/t13-,14-,20+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -3.82408  SlogP: 1.84667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209439  Sterimol/B1: 2.27333  Sterimol/B2: 3.6648  Sterimol/B3: 5.64383
  Sterimol/B4: 9.85697  Sterimol/L: 15.6125 
 
 Surface and Volume Properties
  Accessible surface: 605.42  Positive charged surface: 494.6  Negative charged surface: 106.781  Volume: 366.875
  Hydrophobic surface: 523.612  Hydrophilic surface: 81.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02260865
NCID-ZINC01609907