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NCID-ZINC01699321

 MMsINC code: MMs02329492
Type: Neutral
Formula: C14H20N2O2
SMILES:   OCCN(CCc1c2c([nH]c1)cccc2)CCO
InChI:   InChI=1/C14H20N2O2/c17-9-7-16(8-10-18)6-5-12-11-15-14-4-2-1-3-13(12)14/h1-4,11,15,17-18H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.20262  SlogP: 0.99697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888991  Sterimol/B1: 2.50682  Sterimol/B2: 2.87575  Sterimol/B3: 3.99199
  Sterimol/B4: 6.27183  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 496.859  Positive charged surface: 367.278  Negative charged surface: 124.909  Volume: 252.5
  Hydrophobic surface: 361.965  Hydrophilic surface: 134.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02329493
NCID-ZINC01699321