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ASINEX-ZINC04135779

 MMsINC code: MMs00309731
Type: Neutral
Formula: C20H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCCO)N(C)C(=O)N(C)C2=O)c1ccccc1C
InChI:   InChI=1/C20H27N5O5/c1-13-7-4-5-8-15(13)30-12-14(27)11-25-16-17(22-19(25)21-9-6-10-26)23(2)20(29)24(3)18(16)28/h4-5,7-8,14,26-27H,6,9-12H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -2.88841  SlogP: 1.33392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087377  Sterimol/B1: 2.10825  Sterimol/B2: 6.62919  Sterimol/B3: 7.61036
  Sterimol/B4: 8.4188  Sterimol/L: 17.3314 
 
 Surface and Volume Properties
  Accessible surface: 721.937  Positive charged surface: 540.237  Negative charged surface: 181.7  Volume: 391.875
  Hydrophobic surface: 546.535  Hydrophilic surface: 175.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.