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PUBCHEM-ZINC03635590

 MMsINC code: MMs03029600
Type: Neutral
Formula: C18H27N3O
SMILES:   O(CCCN(CC)CC)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C18H27N3O/c1-4-20(5-2)12-9-13-22-18-14-16(3)19-21(18)15-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.91194  SlogP: 3.61692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724228  Sterimol/B1: 2.25083  Sterimol/B2: 3.36635  Sterimol/B3: 5.70357
  Sterimol/B4: 7.73234  Sterimol/L: 15.7209 
 
 Surface and Volume Properties
  Accessible surface: 624.07  Positive charged surface: 425.279  Negative charged surface: 198.791  Volume: 326.875
  Hydrophobic surface: 564.435  Hydrophilic surface: 59.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03029601
PUBCHEM-ZINC03635590