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ANALYTICONDISCOVERY-ZINC05396049

 MMsINC code: MMs00035585
Type: Neutral
Formula: C20H28N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)C)C)C
InChI:   InChI=1/C20H28N4O5/c1-13(20(28)29-5)21-18(26)17-12-23(10-11-24(17)14(2)25)19(27)15-6-8-16(9-7-15)22(3)4/h6-9,13,17H,10-12H2,1-5H3,(H,21,26)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -2.48316  SlogP: 0.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427386  Sterimol/B1: 3.00404  Sterimol/B2: 4.33161  Sterimol/B3: 5.23674
  Sterimol/B4: 6.07533  Sterimol/L: 20.5662 
 
 Surface and Volume Properties
  Accessible surface: 693.098  Positive charged surface: 525.945  Negative charged surface: 167.153  Volume: 383.25
  Hydrophobic surface: 562.509  Hydrophilic surface: 130.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.