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CHEMDIV-ZINC06720552

 MMsINC code: MMs00999847
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc(NCCC=2CCCCC=2)c2c(n1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-29-21-15-18(16-22(30-2)23(21)31-3)24-27-20-12-8-7-11-19(20)25(28-24)26-14-13-17-9-5-4-6-10-17/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -7.04629  SlogP: 5.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042418  Sterimol/B1: 3.21558  Sterimol/B2: 3.91941  Sterimol/B3: 6.5843
  Sterimol/B4: 8.84323  Sterimol/L: 17.8039 
 
 Surface and Volume Properties
  Accessible surface: 734.487  Positive charged surface: 552.658  Negative charged surface: 169.895  Volume: 420.875
  Hydrophobic surface: 660.416  Hydrophilic surface: 74.071
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.