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ENAMINE-ZINC07141009

 MMsINC code: MMs01722644
Type: Neutral
Formula: C20H32N2O
SMILES:   O=C(N(Cc1ccccc1)C(C)C)CNC1CCCC(C)C1C
InChI:   InChI=1/C20H32N2O/c1-15(2)22(14-18-10-6-5-7-11-18)20(23)13-21-19-12-8-9-16(3)17(19)4/h5-7,10-11,15-17,19,21H,8-9,12-14H2,1-4H3/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.489 g/mol  logS: -4.03451  SlogP: 4.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101414  Sterimol/B1: 2.05455  Sterimol/B2: 5.0729  Sterimol/B3: 6.0154
  Sterimol/B4: 6.01694  Sterimol/L: 15.8907 
 
 Surface and Volume Properties
  Accessible surface: 600.372  Positive charged surface: 412.748  Negative charged surface: 187.623  Volume: 348.375
  Hydrophobic surface: 492.901  Hydrophilic surface: 107.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01722645
ENAMINE-ZINC07141009