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NCID-ZINC04782873

 MMsINC code: MMs02405336
Type: Neutral
Formula: C12H26N2O2
SMILES:   OC(CN1CC(N(CC1C)CC(O)C)C)C
InChI:   InChI=1/C12H26N2O2/c1-9-5-14(8-12(4)16)10(2)6-13(9)7-11(3)15/h9-12,15-16H,5-8H2,1-4H3/t9-,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: -0.43892  SlogP: 0.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696481  Sterimol/B1: 2.27241  Sterimol/B2: 2.95845  Sterimol/B3: 3.53671
  Sterimol/B4: 7.56858  Sterimol/L: 14.6435 
 
 Surface and Volume Properties
  Accessible surface: 475.346  Positive charged surface: 363.132  Negative charged surface: 112.214  Volume: 249.125
  Hydrophobic surface: 319.051  Hydrophilic surface: 156.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02405337
NCID-ZINC04782873