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PUBCHEM-ZINC03733179

 MMsINC code: MMs03061975
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C)c1cc(ccc1)C1[NH2+]CCC1CC
InChI:   InChI=1/C13H19NO/c1-3-10-7-8-14-13(10)11-5-4-6-12(9-11)15-2/h4-6,9-10,13-14H,3,7-8H2,1-2H3/p+1/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.42074  SlogP: 1.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154496  Sterimol/B1: 2.46813  Sterimol/B2: 3.68284  Sterimol/B3: 4.12663
  Sterimol/B4: 6.79488  Sterimol/L: 12.6745 
 
 Surface and Volume Properties
  Accessible surface: 448.037  Positive charged surface: 361.087  Negative charged surface: 86.9496  Volume: 230
  Hydrophobic surface: 372.806  Hydrophilic surface: 75.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03061974
PUBCHEM-ZINC03733179