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ASINEX-ZINC00881446

 MMsINC code: MMs00206002
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(CC)c1cc(NC(=O)c2nccnc2)c(OCC)cc1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O4/c1-4-30-20-13-18(27-23(29)19-14-24-9-10-25-19)21(31-5-2)12-17(20)26-22(28)16-8-6-7-15(3)11-16/h6-14H,4-5H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.1906  SlogP: 4.08702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272633  Sterimol/B1: 2.26834  Sterimol/B2: 2.82556  Sterimol/B3: 3.70321
  Sterimol/B4: 12.2492  Sterimol/L: 20.8507 
 
 Surface and Volume Properties
  Accessible surface: 748.163  Positive charged surface: 536.238  Negative charged surface: 211.925  Volume: 401.75
  Hydrophobic surface: 597.242  Hydrophilic surface: 150.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.