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PUBCHEM-ZINC03635607

 MMsINC code: MMs03029614
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(NC(Cc1ccccc1)C)CN(CC)CC
InChI:   InChI=1/C15H24N2O/c1-4-17(5-2)12-15(18)16-13(3)11-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,16,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.472  SlogP: 2.07557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101049  Sterimol/B1: 2.75354  Sterimol/B2: 4.4244  Sterimol/B3: 4.43038
  Sterimol/B4: 6.00195  Sterimol/L: 13.3042 
 
 Surface and Volume Properties
  Accessible surface: 532.023  Positive charged surface: 365.836  Negative charged surface: 166.187  Volume: 275.375
  Hydrophobic surface: 439.432  Hydrophilic surface: 92.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03029615
PUBCHEM-ZINC03635607