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PUBCHEM-ZINC06792340

 MMsINC code: MMs03860749
Type: Neutral
Formula: C14H20N2O
SMILES:   O(C)c1cc2N(C3C(CCNC3C)c2cc1)C
InChI:   InChI=1/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/t9-,12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.86586  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835303  Sterimol/B1: 2.00303  Sterimol/B2: 4.26708  Sterimol/B3: 4.62455
  Sterimol/B4: 4.9191  Sterimol/L: 13.7829 
 
 Surface and Volume Properties
  Accessible surface: 442.746  Positive charged surface: 358.738  Negative charged surface: 84.0084  Volume: 241.875
  Hydrophobic surface: 386.188  Hydrophilic surface: 56.558
 
 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


MMs03860750
PUBCHEM-ZINC06792340