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IBS-ZINC01296551

 MMsINC code: MMs01766299
Type: Neutral
Formula: C21H21N5O5
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC(=O)N\N=C\1/c2c(N(CC(=O)N)C/1=O)cccc2
InChI:   InChI=1/C21H21N5O5/c1-2-31-14-9-7-13(8-10-14)20(29)23-11-18(28)24-25-19-15-5-3-4-6-16(15)26(21(19)30)12-17(22)27/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,23,29)(H,24,28)/b25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.429 g/mol  logS: -4.91061  SlogP: 0.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988927  Sterimol/B1: 2.40147  Sterimol/B2: 2.82501  Sterimol/B3: 3.80444
  Sterimol/B4: 7.3035  Sterimol/L: 23.04 
 
 Surface and Volume Properties
  Accessible surface: 721.381  Positive charged surface: 428.107  Negative charged surface: 293.274  Volume: 385.75
  Hydrophobic surface: 429.674  Hydrophilic surface: 291.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.