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PUBCHEM-ZINC03634806

 MMsINC code: MMs03029114
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(C(C[NH2+]CC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-19-14-15(2)18(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19-20H,3,14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.3971  SlogP: 2.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161201  Sterimol/B1: 3.59598  Sterimol/B2: 3.69664  Sterimol/B3: 4.22129
  Sterimol/B4: 7.39036  Sterimol/L: 15.0128 
 
 Surface and Volume Properties
  Accessible surface: 536.994  Positive charged surface: 361.831  Negative charged surface: 175.164  Volume: 301.875
  Hydrophobic surface: 456.775  Hydrophilic surface: 80.219
 
 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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Parent related molecule:


MMs03029113
PUBCHEM-ZINC03634806