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ASINEX-ZINC00796288

 MMsINC code: MMs00167824
Type: Neutral
Formula: C22H25N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N(CCO)CCO)C
InChI:   InChI=1/C22H25N5O4/c1-24-19-18(20(30)25(2)22(24)31)27(21(23-19)26(10-12-28)11-13-29)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,28-29H,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.473 g/mol  logS: -4.45818  SlogP: 1.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177054  Sterimol/B1: 2.50641  Sterimol/B2: 3.54713  Sterimol/B3: 6.1992
  Sterimol/B4: 8.64403  Sterimol/L: 14.4028 
 
 Surface and Volume Properties
  Accessible surface: 623.115  Positive charged surface: 468.5  Negative charged surface: 145.752  Volume: 391.375
  Hydrophobic surface: 480.832  Hydrophilic surface: 142.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.