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NCID-ZINC01661190

 MMsINC code: MMs02298342
Type: Neutral
Formula: C17H27N3O
SMILES:   O(CCN(CC)CC)c1cc(NCCCC)ccc1C#N
InChI:   InChI=1/C17H27N3O/c1-4-7-10-19-16-9-8-15(14-18)17(13-16)21-12-11-20(5-2)6-3/h8-9,13,19H,4-7,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -3.17916  SlogP: 3.49088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363675  Sterimol/B1: 2.58459  Sterimol/B2: 3.37268  Sterimol/B3: 3.44728
  Sterimol/B4: 7.48468  Sterimol/L: 18.641 
 
 Surface and Volume Properties
  Accessible surface: 587.409  Positive charged surface: 436.757  Negative charged surface: 150.652  Volume: 317.375
  Hydrophobic surface: 446.629  Hydrophilic surface: 140.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02298343
NCID-ZINC01661190