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ASINEX-ZINC04317886

 MMsINC code: MMs00325362
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(CC)CC)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H27N5O4/c1-5-24(6-2)19-21-17-16(18(27)22-20(28)23(17)4)25(19)11-14(26)12-29-15-9-7-8-13(3)10-15/h7-10,14,26H,5-6,11-12H2,1-4H3,(H,22,27,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.09399  SlogP: 2.04362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10237  Sterimol/B1: 2.13328  Sterimol/B2: 3.02335  Sterimol/B3: 5.78452
  Sterimol/B4: 10.0809  Sterimol/L: 18.3116 
 
 Surface and Volume Properties
  Accessible surface: 676.279  Positive charged surface: 467.269  Negative charged surface: 209.01  Volume: 384.375
  Hydrophobic surface: 472.785  Hydrophilic surface: 203.494
 
 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.