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ASINEX-ZINC04135550

MMsINC code: MMs00309695

Type: Neutral
Formula: C21H28N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)CCO)C
InChI:   InChI=1/C21H28N6O3/c1-24-18-17(19(29)23-21(24)30)27(9-5-8-16-6-3-2-4-7-16)20(22-18)26-12-10-25(11-13-26)14-15-28/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -3.1988  SlogP: 1.19617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128861  Sterimol/B1: 2.54903  Sterimol/B2: 2.79894  Sterimol/B3: 5.25317
  Sterimol/B4: 12.0384  Sterimol/L: 16.1711 
 
 Surface and Volume Properties
  Accessible surface: 697.825  Positive charged surface: 527.895  Negative charged surface: 169.93  Volume: 391.375
  Hydrophobic surface: 510.714  Hydrophilic surface: 187.111
 
 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


MMs00309696
ASINEX-ZINC04135550