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ASINEX-ZINC01791947

MMsINC code: MMs00257563

Type: Neutral
Formula: C20H23N7O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1)C)NCCCn1ccnc1)C
InChI:   InChI=1/C20H23N7O2/c1-14-5-3-6-15(11-14)12-27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-7-4-9-26-10-8-21-13-26/h3,5-6,8,10-11,13H,4,7,9,12H2,1-2H3,(H,22,23)(H,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.280318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.451 g/mol  logS: -3.92868  SlogP: 2.77092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710564  Sterimol/B1: 2.66553  Sterimol/B2: 2.88738  Sterimol/B3: 4.69559
  Sterimol/B4: 10.3652  Sterimol/L: 16.4436 
 
 Surface and Volume Properties
  Accessible surface: 680.982  Positive charged surface: 493.64  Negative charged surface: 187.343  Volume: 373.5
  Hydrophobic surface: 493.966  Hydrophilic surface: 187.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.