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CHEMBLOCK-ZINC02479705

 MMsINC code: MMs00531928
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(NC(C)c1ccccc1)CN(CC)CC
InChI:   InChI=1/C14H22N2O/c1-4-16(5-2)11-14(17)15-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,15,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -2.41053  SlogP: 2.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106819  Sterimol/B1: 2.09715  Sterimol/B2: 3.64606  Sterimol/B3: 4.07438
  Sterimol/B4: 6.65032  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 515.82  Positive charged surface: 347.744  Negative charged surface: 168.075  Volume: 257.875
  Hydrophobic surface: 419.982  Hydrophilic surface: 95.838
 
 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


MMs00531929
CHEMBLOCK-ZINC02479705