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IBS-ZINC02117629

 MMsINC code: MMs01789185
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C1N2C(C3C4N(CCC3)CCCC4C2)CC=C1
InChI:   InChI=1/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.49785  SlogP: 1.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157126  Sterimol/B1: 2.52729  Sterimol/B2: 3.28968  Sterimol/B3: 4.13104
  Sterimol/B4: 6.45355  Sterimol/L: 11.9499 
 
 Surface and Volume Properties
  Accessible surface: 424.293  Positive charged surface: 326.308  Negative charged surface: 97.9847  Volume: 247.125
  Hydrophobic surface: 364.04  Hydrophilic surface: 60.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01789186
IBS-ZINC02117629