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PUBCHEM-ZINC01852987

 MMsINC code: MMs02826813
Type: Neutral
Formula: C18H23N3
SMILES:   [nH]1cc(c2cc(ccc12)C#N)CN1CCCCCCCC1
InChI:   InChI=1/C18H23N3/c19-12-15-7-8-18-17(11-15)16(13-20-18)14-21-9-5-3-1-2-4-6-10-21/h7-8,11,13,20H,1-6,9-10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -3.88352  SlogP: 4.46218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24784  Sterimol/B1: 3.79792  Sterimol/B2: 4.5927  Sterimol/B3: 5.02812
  Sterimol/B4: 6.19043  Sterimol/L: 12.6964 
 
 Surface and Volume Properties
  Accessible surface: 516.808  Positive charged surface: 359.183  Negative charged surface: 154.582  Volume: 300.25
  Hydrophobic surface: 391.332  Hydrophilic surface: 125.476
 
 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


MMs02826814
PUBCHEM-ZINC01852987