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CHEMBLOCK-ZINC01441139

 MMsINC code: MMs00526679
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C\1/c2c(N(C)C/1=O)cccc2
InChI:   InChI=1/C25H25N3O3/c1-27-22-10-4-3-9-20(22)21(25(27)30)13-17-15-28(23-11-5-2-8-19(17)23)16-24(29)26-14-18-7-6-12-31-18/h2-5,8-11,13,15,18H,6-7,12,14,16H2,1H3,(H,26,29)/b21-13-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.93819  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357843  Sterimol/B1: 2.05589  Sterimol/B2: 2.72381  Sterimol/B3: 4.42339
  Sterimol/B4: 10.9187  Sterimol/L: 19.8529 
 
 Surface and Volume Properties
  Accessible surface: 722.033  Positive charged surface: 497.923  Negative charged surface: 218.795  Volume: 406.625
  Hydrophobic surface: 651.469  Hydrophilic surface: 70.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.