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PUBCHEM-ZINC03705291

 MMsINC code: MMs03051112
Type: Ionized
Formula: C19H32NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C1[NH2+]CC(C1)C)C(C)(C)C
InChI:   InChI=1/C19H31NO/c1-12-8-16(20-11-12)13-9-14(18(2,3)4)17(21)15(10-13)19(5,6)7/h9-10,12,16,20-21H,8,11H2,1-7H3/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.471 g/mol  logS: -4.90545  SlogP: 3.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139362  Sterimol/B1: 2.77829  Sterimol/B2: 4.60088  Sterimol/B3: 5.01814
  Sterimol/B4: 6.69042  Sterimol/L: 14.1577 
 
 Surface and Volume Properties
  Accessible surface: 578.717  Positive charged surface: 446.245  Negative charged surface: 132.472  Volume: 332.125
  Hydrophobic surface: 417.393  Hydrophilic surface: 161.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03051111
PUBCHEM-ZINC03705291