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CHEMBLOCK-ZINC02486933

 MMsINC code: MMs00531980
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C(=O)c1n(c2c(c1)cccc2)CCN(C)C)CC
InChI:   InChI=1/C15H20N2O2/c1-4-19-15(18)14-11-12-7-5-6-8-13(12)17(14)10-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.32854  SlogP: 2.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084694  Sterimol/B1: 2.57942  Sterimol/B2: 3.65074  Sterimol/B3: 3.92815
  Sterimol/B4: 7.07653  Sterimol/L: 14.0491 
 
 Surface and Volume Properties
  Accessible surface: 498.562  Positive charged surface: 351.082  Negative charged surface: 142.067  Volume: 272
  Hydrophobic surface: 435.445  Hydrophilic surface: 63.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00531981
CHEMBLOCK-ZINC02486933