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ASINEX-ZINC04850396

 MMsINC code: MMs00381754
Type: Neutral
Formula: C21H26N6O3
SMILES:   O=C(Nc1cc2nc(n(c2nc1C)Cc1cc([N+](=O)[O-])ccc1)CCCC)NCC
InChI:   InChI=1/C21H26N6O3/c1-4-6-10-19-24-18-12-17(25-21(28)22-5-2)14(3)23-20(18)26(19)13-15-8-7-9-16(11-15)27(29)30/h7-9,11-12H,4-6,10,13H2,1-3H3,(H2,22,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -6.14405  SlogP: 4.44659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586906  Sterimol/B1: 2.20694  Sterimol/B2: 3.55223  Sterimol/B3: 4.08255
  Sterimol/B4: 12.8644  Sterimol/L: 17.7032 
 
 Surface and Volume Properties
  Accessible surface: 715.82  Positive charged surface: 460.665  Negative charged surface: 255.156  Volume: 393.5
  Hydrophobic surface: 499.942  Hydrophilic surface: 215.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.