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ASINEX-ZINC04912198

 MMsINC code: MMs00403986
Type: Neutral
Formula: C23H25N5O3
SMILES:   O=C1N(CC(=O)c2ccccc2)C(=O)N(c2nc3n(c12)C=C(N3C1CCCCC1)C)C
InChI:   InChI=1/C23H25N5O3/c1-15-13-26-19-20(24-22(26)28(15)17-11-7-4-8-12-17)25(2)23(31)27(21(19)30)14-18(29)16-9-5-3-6-10-16/h3,5-6,9-10,13,17H,4,7-8,11-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -5.28219  SlogP: 3.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048752  Sterimol/B1: 2.4242  Sterimol/B2: 2.97207  Sterimol/B3: 4.50432
  Sterimol/B4: 8.71315  Sterimol/L: 20.9912 
 
 Surface and Volume Properties
  Accessible surface: 690.099  Positive charged surface: 445.898  Negative charged surface: 244.201  Volume: 393
  Hydrophobic surface: 566.861  Hydrophilic surface: 123.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.