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IBS-ZINC02374234

 MMsINC code: MMs01846691
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1cc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)ccc1OC
InChI:   InChI=1/C23H25N5O3/c1-5-13(2)25-23(29)19-20-22(27-16-9-7-6-8-15(16)26-20)28(21(19)24)14-10-11-17(30-3)18(12-14)31-4/h6-13H,5,24H2,1-4H3,(H,25,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -5.50549  SlogP: 3.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122238  Sterimol/B1: 3.30208  Sterimol/B2: 5.29989  Sterimol/B3: 6.03669
  Sterimol/B4: 8.57714  Sterimol/L: 17.3888 
 
 Surface and Volume Properties
  Accessible surface: 717.671  Positive charged surface: 500.085  Negative charged surface: 217.586  Volume: 402.5
  Hydrophobic surface: 553.38  Hydrophilic surface: 164.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.