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ASINEX-ZINC04454246

 MMsINC code: MMs00338262
Type: Neutral
Formula: C20H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCC1)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H25N5O4/c1-13-6-5-7-15(10-13)29-12-14(26)11-25-16-17(23(2)20(28)22-18(16)27)21-19(25)24-8-3-4-9-24/h5-7,10,14,26H,3-4,8-9,11-12H2,1-2H3,(H,22,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.99195  SlogP: 1.79762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749026  Sterimol/B1: 2.48508  Sterimol/B2: 5.40941  Sterimol/B3: 5.70865
  Sterimol/B4: 6.81457  Sterimol/L: 18.123 
 
 Surface and Volume Properties
  Accessible surface: 673.112  Positive charged surface: 477.709  Negative charged surface: 195.403  Volume: 373.5
  Hydrophobic surface: 499.069  Hydrophilic surface: 174.043
 
 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: no related molecules available.