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PUBCHEM-ZINC03635647

MMsINC code: MMs03029640

Type: Neutral
Formula: C20H29N2O+
SMILES:   O=C(N)C(C(C)C)(CC[N+](C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H28N2O/c1-15(2)20(19(21)23,13-14-22(3,4)5)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,13-14H2,1-5H3,(H-,21,23)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=377.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -4.6524  SlogP: 3.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235719  Sterimol/B1: 2.17964  Sterimol/B2: 3.93153  Sterimol/B3: 7.01607
  Sterimol/B4: 7.87815  Sterimol/L: 13.3956 
 
 Surface and Volume Properties
  Accessible surface: 526.03  Positive charged surface: 369.812  Negative charged surface: 150.254  Volume: 324.125
  Hydrophobic surface: 373.382  Hydrophilic surface: 152.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.