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ASINEX-ZINC00842260

 MMsINC code: MMs00188491
Type: Neutral
Formula: C26H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCc1ccccc1)N(C)C(=O)NC2=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H25N5O4/c1-30-23-22(24(33)29-26(30)34)31(25(28-23)27-14-17-8-3-2-4-9-17)15-19(32)16-35-21-13-7-11-18-10-5-6-12-20(18)21/h2-13,19,32H,14-16H2,1H3,(H,27,28)(H,29,33,34)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.517 g/mol  logS: -6.48048  SlogP: 3.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117659  Sterimol/B1: 3.96594  Sterimol/B2: 4.23893  Sterimol/B3: 6.04836
  Sterimol/B4: 11.1579  Sterimol/L: 18.2883 
 
 Surface and Volume Properties
  Accessible surface: 779.714  Positive charged surface: 491.409  Negative charged surface: 277.489  Volume: 440.375
  Hydrophobic surface: 609.145  Hydrophilic surface: 170.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.