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CHEMBRIDGE-ZINC04109106

MMsINC code: MMs00761711

Type: Neutral
Formula: C24H33N3O
SMILES:   O(CC)c1ccccc1CN1CCC(N2CCN(CC2)c2ccccc2)CC1
InChI:   InChI=1/C24H33N3O/c1-2-28-24-11-7-6-8-21(24)20-25-14-12-23(13-15-25)27-18-16-26(17-19-27)22-9-4-3-5-10-22/h3-11,23H,2,12-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=156.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -3.95478  SlogP: 4.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995472  Sterimol/B1: 2.5156  Sterimol/B2: 3.13829  Sterimol/B3: 6.47266
  Sterimol/B4: 7.9474  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 687.089  Positive charged surface: 508.847  Negative charged surface: 178.242  Volume: 402.25
  Hydrophobic surface: 646.219  Hydrophilic surface: 40.87
 
 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


MMs00761712
CHEMBRIDGE-ZINC04109106