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IBS-ZINC06624259

 MMsINC code: MMs01958279
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc2c(nc3N4C(CN(CC4)c4ccccc4)C(Cc3c2)C(O)=O)cc1
InChI:   InChI=1/C23H23N3O3/c1-29-18-7-8-20-15(12-18)11-16-13-19(23(27)28)21-14-25(17-5-3-2-4-6-17)9-10-26(21)22(16)24-20/h2-8,11-12,19,21H,9-10,13-14H2,1H3,(H,27,28)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.06925  SlogP: 3.19547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364501  Sterimol/B1: 3.3293  Sterimol/B2: 3.65398  Sterimol/B3: 3.75777
  Sterimol/B4: 7.03222  Sterimol/L: 20.1665 
 
 Surface and Volume Properties
  Accessible surface: 634.251  Positive charged surface: 432.083  Negative charged surface: 196.203  Volume: 365.25
  Hydrophobic surface: 518.353  Hydrophilic surface: 115.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01958280
IBS-ZINC06624259