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ASINEX-ZINC01077602

 MMsINC code: MMs00228497
Type: Neutral
Formula: C15H22N2O
SMILES:   OC(CN(CC)CC)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C15H22N2O/c1-3-16(4-2)11-14(18)12-17-10-9-13-7-5-6-8-15(13)17/h5-10,14,18H,3-4,11-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.91856  SlogP: 2.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813732  Sterimol/B1: 3.21388  Sterimol/B2: 3.28813  Sterimol/B3: 3.77307
  Sterimol/B4: 6.302  Sterimol/L: 14.4357 
 
 Surface and Volume Properties
  Accessible surface: 507.547  Positive charged surface: 337.554  Negative charged surface: 163.652  Volume: 267.25
  Hydrophobic surface: 417.264  Hydrophilic surface: 90.283
 
 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


MMs00228498
ASINEX-ZINC01077602