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IBS-ZINC02193350

 MMsINC code: MMs01798057
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N\N=C\c1cc2c(nccc2)cc1
InChI:   InChI=1/C20H26N4O3/c1-13(2)17(23-19(26)27-20(3,4)5)18(25)24-22-12-14-8-9-16-15(11-14)7-6-10-21-16/h6-13,17H,1-5H3,(H,23,26)(H,24,25)/b22-12+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.32056  SlogP: 3.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506275  Sterimol/B1: 2.54463  Sterimol/B2: 3.35415  Sterimol/B3: 4.5036
  Sterimol/B4: 7.07687  Sterimol/L: 21.2193 
 
 Surface and Volume Properties
  Accessible surface: 679.878  Positive charged surface: 448.731  Negative charged surface: 225.182  Volume: 367.25
  Hydrophobic surface: 475.381  Hydrophilic surface: 204.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.