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CHEMBLOCK-ZINC01422617

 MMsINC code: MMs00519205
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)c1ccc(nc1)NCc1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-3-30-22-12-10-19(16-23(22)31-4-2)14-15-26-25(29)21-11-13-24(28-18-21)27-17-20-8-6-5-7-9-20/h5-13,16,18H,3-4,14-15,17H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.73304  SlogP: 4.72997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206619  Sterimol/B1: 2.48147  Sterimol/B2: 3.55839  Sterimol/B3: 3.87222
  Sterimol/B4: 8.47374  Sterimol/L: 25.489 
 
 Surface and Volume Properties
  Accessible surface: 799.752  Positive charged surface: 544.811  Negative charged surface: 254.941  Volume: 424.125
  Hydrophobic surface: 650.792  Hydrophilic surface: 148.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.