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ASINEX-ZINC04502257

 MMsINC code: MMs00344062
Type: Ionized
Formula: C19H21N4O3-
SMILES:   O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C(CC)C)CCC(=O)[O-]
InChI:   InChI=1/C19H22N4O3/c1-4-12(3)23-19-14(10-13-9-11(2)5-6-15(13)20-19)18(22-23)21-16(24)7-8-17(25)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,26)(H,21,22,24)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -5.2508  SlogP: 2.42802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473659  Sterimol/B1: 2.03661  Sterimol/B2: 2.43715  Sterimol/B3: 4.97425
  Sterimol/B4: 11.6027  Sterimol/L: 17.694 
 
 Surface and Volume Properties
  Accessible surface: 651.912  Positive charged surface: 397.098  Negative charged surface: 242.629  Volume: 337.375
  Hydrophobic surface: 445.131  Hydrophilic surface: 206.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00344061
ASINEX-ZINC04502257