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ASINEX-ZINC04370763

 MMsINC code: MMs00327693
Type: Neutral
Formula: C19H21N5O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)C)C)C
InChI:   InChI=1/C19H21N5O4/c1-11-4-6-13(7-5-11)22-8-12(2)9-23-15-16(20-18(22)23)21(3)19(28)24(17(15)27)10-14(25)26/h4-7,12H,8-10H2,1-3H3,(H,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -4.06348  SlogP: 2.34232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415758  Sterimol/B1: 3.15414  Sterimol/B2: 3.22978  Sterimol/B3: 3.64517
  Sterimol/B4: 8.91126  Sterimol/L: 17.5522 
 
 Surface and Volume Properties
  Accessible surface: 619.234  Positive charged surface: 411.997  Negative charged surface: 207.237  Volume: 346.875
  Hydrophobic surface: 412.864  Hydrophilic surface: 206.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00327694
ASINEX-ZINC04370763