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CHEMBRIDGE-ZINC04749665

MMsINC code: MMs00783338

Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1cc(ccc1)CN1CCN(CC1)C(=O)c1ccccc1C
InChI:   InChI=1/C20H24N2O2/c1-16-6-3-4-9-19(16)20(23)22-12-10-21(11-13-22)15-17-7-5-8-18(14-17)24-2/h3-9,14H,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.76395  SlogP: 3.22802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881083  Sterimol/B1: 2.83453  Sterimol/B2: 4.22693  Sterimol/B3: 4.84625
  Sterimol/B4: 6.01428  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 595.583  Positive charged surface: 422.804  Negative charged surface: 172.779  Volume: 331.375
  Hydrophobic surface: 554.453  Hydrophilic surface: 41.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00783339
CHEMBRIDGE-ZINC04749665