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CHEMSTAR-ZINC03141337

MMsINC code: MMs01083810

Type: Neutral
Formula: C16H20N2O
SMILES:   O(C)c1ccc(cc1)CCC1NCCn2c1ccc2
InChI:   InChI=1/C16H20N2O/c1-19-14-7-4-13(5-8-14)6-9-15-16-3-2-11-18(16)12-10-17-15/h2-5,7-8,11,15,17H,6,9-10,12H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.84589  SlogP: 3.13567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881547  Sterimol/B1: 2.3891  Sterimol/B2: 4.45339  Sterimol/B3: 4.97014
  Sterimol/B4: 5.09267  Sterimol/L: 15.946 
 
 Surface and Volume Properties
  Accessible surface: 515.027  Positive charged surface: 368.4  Negative charged surface: 146.627  Volume: 270.5
  Hydrophobic surface: 466.355  Hydrophilic surface: 48.672
 
 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


MMs01083811
CHEMSTAR-ZINC03141337