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PUBCHEM-ZINC02136805

 MMsINC code: MMs02875641
Type: Neutral
Formula: C17H21N3
SMILES:   N(/N)=C(\N)/c1ccc(cc1)-c1cc(ccc1)CCCC
InChI:   InChI=1/C17H21N3/c1-2-3-5-13-6-4-7-16(12-13)14-8-10-15(11-9-14)17(18)20-19/h4,6-12H,2-3,5,19H2,1H3,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -6.26365  SlogP: 3.27517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271586  Sterimol/B1: 2.12511  Sterimol/B2: 2.17271  Sterimol/B3: 4.25118
  Sterimol/B4: 7.7798  Sterimol/L: 17.8266 
 
 Surface and Volume Properties
  Accessible surface: 547.188  Positive charged surface: 338.08  Negative charged surface: 198.75  Volume: 287
  Hydrophobic surface: 391.125  Hydrophilic surface: 156.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.