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ASINEX-ZINC04454271

 MMsINC code: MMs00338282
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H27N5O3/c1-16(29)28-12-10-27(11-13-28)15-22-25-20-14-18(6-9-21(20)26(22)2)24-23(30)17-4-7-19(31-3)8-5-17/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.62062  SlogP: 1.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018562  Sterimol/B1: 2.1509  Sterimol/B2: 2.89609  Sterimol/B3: 3.92105
  Sterimol/B4: 9.8742  Sterimol/L: 22.1456 
 
 Surface and Volume Properties
  Accessible surface: 738.564  Positive charged surface: 531.363  Negative charged surface: 207.201  Volume: 416.875
  Hydrophobic surface: 611.327  Hydrophilic surface: 127.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00338281
ASINEX-ZINC04454271