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IBS-ZINC02233500

 MMsINC code: MMs01811052
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N\N=C\c1cc2c(nccc2)cc1
InChI:   InChI=1/C24H26N4O3/c1-24(2,3)31-23(30)27-21(15-17-8-5-4-6-9-17)22(29)28-26-16-18-11-12-20-19(14-18)10-7-13-25-20/h4-14,16,21H,15H2,1-3H3,(H,27,30)(H,28,29)/b26-16+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.41918  SlogP: 3.82087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279539  Sterimol/B1: 1.969  Sterimol/B2: 3.4828  Sterimol/B3: 5.48523
  Sterimol/B4: 7.55197  Sterimol/L: 21.2719 
 
 Surface and Volume Properties
  Accessible surface: 712.575  Positive charged surface: 454.353  Negative charged surface: 253.02  Volume: 408.5
  Hydrophobic surface: 543.484  Hydrophilic surface: 169.091
 
 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.