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ENAMINE-ZINC05073665

 MMsINC code: MMs01584009
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C21H29NO2/c1-15(2)21-11-10-20(12-16(21)3)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-12,15,17,19,22-23H,13-14H2,1-4H3/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -5.04866  SlogP: 3.27822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364087  Sterimol/B1: 2.39951  Sterimol/B2: 3.58422  Sterimol/B3: 3.86673
  Sterimol/B4: 6.20762  Sterimol/L: 20.75 
 
 Surface and Volume Properties
  Accessible surface: 672.425  Positive charged surface: 456.994  Negative charged surface: 215.432  Volume: 360
  Hydrophobic surface: 564.592  Hydrophilic surface: 107.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01584008
ENAMINE-ZINC05073665