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NCID-ZINC01718255

 MMsINC code: MMs02343634
Type: Neutral
Formula: C15H20N2O
SMILES:   OC(CN(CC)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C15H20N2O/c1-3-17(4-2)11-14(18)13-9-5-7-12-8-6-10-16-15(12)13/h5-10,14,18H,3-4,11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.29675  SlogP: 2.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683351  Sterimol/B1: 2.83747  Sterimol/B2: 2.85267  Sterimol/B3: 3.61118
  Sterimol/B4: 6.96157  Sterimol/L: 13.7635 
 
 Surface and Volume Properties
  Accessible surface: 480.971  Positive charged surface: 328.129  Negative charged surface: 147.127  Volume: 258.25
  Hydrophobic surface: 395.954  Hydrophilic surface: 85.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02343635
NCID-ZINC01718255