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IBS-ZINC05269678

 MMsINC code: MMs01936139
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1ccc(NC(=O)C2CCC(CC2)CN2C=Nc3c(cccc3)C2=O)cc1
InChI:   InChI=1/C23H25N3O3/c1-29-19-12-10-18(11-13-19)25-22(27)17-8-6-16(7-9-17)14-26-15-24-21-5-3-2-4-20(21)23(26)28/h2-5,10-13,15-17H,6-9,14H2,1H3,(H,25,27)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8072 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: 0.0683856  Sterimol/B1: 2.21552  Sterimol/B2: 3.18538  Sterimol/B3: 4.61752
  Sterimol/B4: 8.85834  Sterimol/L: 19.3153 
 
 Surface and Volume Properties
  Accessible surface: 664.706  Positive charged surface: 452.153  Negative charged surface: 212.553  Volume: 380
  Hydrophobic surface: 569.826  Hydrophilic surface: 94.88
 
 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.