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IBS-ZINC00187172

 MMsINC code: MMs01731714
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1C(OCC1CN1CCCCC1)c1cccnc1
InChI:   InChI=1/C14H20N2O2/c1-2-7-16(8-3-1)10-13-11-17-14(18-13)12-5-4-6-15-9-12/h4-6,9,13-14H,1-3,7-8,10-11H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.06719  SlogP: 2.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909676  Sterimol/B1: 3.21659  Sterimol/B2: 3.50035  Sterimol/B3: 3.89253
  Sterimol/B4: 5.13344  Sterimol/L: 14.9532 
 
 Surface and Volume Properties
  Accessible surface: 492.811  Positive charged surface: 397.745  Negative charged surface: 95.0659  Volume: 251.375
  Hydrophobic surface: 458.12  Hydrophilic surface: 34.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01731715
IBS-ZINC00187172