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ENAMINE-ZINC06834764

 MMsINC code: MMs01701920
Type: Neutral
Formula: C18H29N2O3+
SMILES:   O(CC(O)C[NH+]1CC(CCC1)C(=O)N)c1ccccc1C(C)C
InChI:   InChI=1/C18H28N2O3/c1-13(2)16-7-3-4-8-17(16)23-12-15(21)11-20-9-5-6-14(10-20)18(19)22/h3-4,7-8,13-15,21H,5-6,9-12H2,1-2H3,(H2,19,22)/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -2.88455  SlogP: 0.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598161  Sterimol/B1: 2.30091  Sterimol/B2: 2.92758  Sterimol/B3: 5.60378
  Sterimol/B4: 7.12134  Sterimol/L: 16.5577 
 
 Surface and Volume Properties
  Accessible surface: 616.88  Positive charged surface: 457.146  Negative charged surface: 159.734  Volume: 338.25
  Hydrophobic surface: 439.792  Hydrophilic surface: 177.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01701921
ENAMINE-ZINC06834764