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ENAMINE-ZINC02631321

 MMsINC code: MMs01262461
Type: Neutral
Formula: C21H30N2O2
SMILES:   O(CC(O)CNC(C)c1ccncc1)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C21H30N2O2/c1-15-12-18(21(3,4)5)6-7-20(15)25-14-19(24)13-23-16(2)17-8-10-22-11-9-17/h6-12,16,19,23-24H,13-14H2,1-5H3/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.01668  SlogP: 3.87352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408768  Sterimol/B1: 2.04087  Sterimol/B2: 3.75413  Sterimol/B3: 3.84878
  Sterimol/B4: 7.14548  Sterimol/L: 19.9597 
 
 Surface and Volume Properties
  Accessible surface: 668.21  Positive charged surface: 482.473  Negative charged surface: 185.737  Volume: 366
  Hydrophobic surface: 531.349  Hydrophilic surface: 136.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01262462
ENAMINE-ZINC02631321