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PUBCHEM-ZINC00295083

 MMsINC code: MMs02651339
Type: Neutral
Formula: C19H25NO
SMILES:   Oc1ccccc1C(CCNC(CC)C)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-15(2)20-14-13-17(16-9-5-4-6-10-16)18-11-7-8-12-19(18)21/h4-12,15,17,20-21H,3,13-14H2,1-2H3/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.52532  SlogP: 4.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162219  Sterimol/B1: 2.38641  Sterimol/B2: 3.83629  Sterimol/B3: 4.58338
  Sterimol/B4: 8.5684  Sterimol/L: 14.3408 
 
 Surface and Volume Properties
  Accessible surface: 566.916  Positive charged surface: 366.911  Negative charged surface: 200.005  Volume: 311.75
  Hydrophobic surface: 476.095  Hydrophilic surface: 90.821
 
 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


MMs02651340
PUBCHEM-ZINC00295083