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NCID-ZINC04522450

 MMsINC code: MMs02389172
Type: Neutral
Formula: C16H23N3O
SMILES:   O(CCCN1CCCCC1C)c1cc(N)ccc1C#N
InChI:   InChI=1/C16H23N3O/c1-13-5-2-3-8-19(13)9-4-10-20-16-11-15(18)7-6-14(16)12-17/h6-7,11,13H,2-5,8-10,18H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.68809  SlogP: 2.78378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461601  Sterimol/B1: 2.20752  Sterimol/B2: 2.44048  Sterimol/B3: 4.55291
  Sterimol/B4: 7.925  Sterimol/L: 16.4558 
 
 Surface and Volume Properties
  Accessible surface: 559.012  Positive charged surface: 405.343  Negative charged surface: 153.669  Volume: 288.5
  Hydrophobic surface: 399.031  Hydrophilic surface: 159.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02389173
NCID-ZINC04522450