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IBS-ZINC02374233

 MMsINC code: MMs01846690
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.678 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: 0.130626  Sterimol/B1: 2.085  Sterimol/B2: 2.98718  Sterimol/B3: 6.43081
  Sterimol/B4: 12.0181  Sterimol/L: 17.4468 
 
 Surface and Volume Properties
  Accessible surface: 726.727  Positive charged surface: 506.808  Negative charged surface: 219.92  Volume: 403.625
  Hydrophobic surface: 561.227  Hydrophilic surface: 165.5
 
 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.