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ASINEX-ZINC04907520

 MMsINC code: MMs00402206
Type: Ionized
Formula: C21H27N6O2+
SMILES:   o1cccc1CNC(=O)Cn1nc(nn1)-c1ccc(cc1)C[NH+]1CCCCC1C
InChI:   InChI=1/C21H26N6O2/c1-16-5-2-3-11-26(16)14-17-7-9-18(10-8-17)21-23-25-27(24-21)15-20(28)22-13-19-6-4-12-29-19/h4,6-10,12,16H,2-3,5,11,13-15H2,1H3,(H,22,28)/p+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -4.53559  SlogP: 2.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450132  Sterimol/B1: 2.13383  Sterimol/B2: 2.49503  Sterimol/B3: 5.74233
  Sterimol/B4: 7.22435  Sterimol/L: 22.5805 
 
 Surface and Volume Properties
  Accessible surface: 721.166  Positive charged surface: 458.13  Negative charged surface: 263.036  Volume: 390.125
  Hydrophobic surface: 567.376  Hydrophilic surface: 153.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00402205
ASINEX-ZINC04907520