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CHEMDIV-ZINC02759533

 MMsINC code: MMs00887637
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1cc(OCCC)ccc1
InChI:   InChI=1/C25H29N3O3/c1-2-14-31-20-7-5-6-19(17-20)24-18-22(21-8-3-4-9-23(21)27-24)25(29)26-10-11-28-12-15-30-16-13-28/h3-9,17-18H,2,10-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.28346  SlogP: 3.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126347  Sterimol/B1: 3.02917  Sterimol/B2: 3.04656  Sterimol/B3: 3.2068
  Sterimol/B4: 10.8894  Sterimol/L: 21.9436 
 
 Surface and Volume Properties
  Accessible surface: 766.596  Positive charged surface: 531.89  Negative charged surface: 222.5  Volume: 418
  Hydrophobic surface: 666.877  Hydrophilic surface: 99.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00887638
CHEMDIV-ZINC02759533