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CHEMBRIDGE-ZINC04985712

MMsINC code: MMs00819622

Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCN1CCNCC1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H28N2O/c1-21(2,18-6-4-3-5-7-18)19-8-10-20(11-9-19)24-17-16-23-14-12-22-13-15-23/h3-11,22H,12-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.39575  SlogP: 3.2965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793337  Sterimol/B1: 2.35711  Sterimol/B2: 2.64287  Sterimol/B3: 5.05963
  Sterimol/B4: 6.69105  Sterimol/L: 17.2806 
 
 Surface and Volume Properties
  Accessible surface: 618.59  Positive charged surface: 457.297  Negative charged surface: 161.293  Volume: 346.5
  Hydrophobic surface: 552.948  Hydrophilic surface: 65.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00819623
CHEMBRIDGE-ZINC04985712