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IBS-ZINC06660000

 MMsINC code: MMs01960329
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(NC(=O)C2CCC(CC2)CN2C=Nc3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C23H25N3O3/c1-29-19-6-4-5-18(13-19)25-22(27)17-11-9-16(10-12-17)14-26-15-24-21-8-3-2-7-20(21)23(26)28/h2-8,13,15-17H,9-12,14H2,1H3,(H,25,27)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.81728  SlogP: 4.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677967  Sterimol/B1: 2.49004  Sterimol/B2: 3.60297  Sterimol/B3: 4.11374
  Sterimol/B4: 9.30172  Sterimol/L: 18.8484 
 
 Surface and Volume Properties
  Accessible surface: 664.402  Positive charged surface: 455.682  Negative charged surface: 208.72  Volume: 376.875
  Hydrophobic surface: 568.005  Hydrophilic surface: 96.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.