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PUBCHEM-ZINC04976426

 MMsINC code: MMs03187033
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(NC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-13(2)18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.34516  SlogP: 3.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179573  Sterimol/B1: 2.28237  Sterimol/B2: 3.1515  Sterimol/B3: 4.02512
  Sterimol/B4: 7.08016  Sterimol/L: 14.2173 
 
 Surface and Volume Properties
  Accessible surface: 495.265  Positive charged surface: 299.762  Negative charged surface: 195.503  Volume: 276.125
  Hydrophobic surface: 428.255  Hydrophilic surface: 67.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03187034
PUBCHEM-ZINC04976426