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MAYBRIDGE-ZINC00139777

 MMsINC code: MMs02139185
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)c1cc(N)ccc1N1CC(CC(C1)C)C
InChI:   InChI=1/C14H20N2O2/c1-9-5-10(2)8-16(7-9)13-4-3-11(15)6-12(13)14(17)18/h3-4,6,9-10H,5,7-8,15H2,1-2H3,(H,17,18)/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.16026  SlogP: 2.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182071  Sterimol/B1: 2.48198  Sterimol/B2: 2.66517  Sterimol/B3: 5.78328
  Sterimol/B4: 6.61402  Sterimol/L: 12.8877 
 
 Surface and Volume Properties
  Accessible surface: 463.875  Positive charged surface: 343.281  Negative charged surface: 120.593  Volume: 248.125
  Hydrophobic surface: 285.487  Hydrophilic surface: 178.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.