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AURORAFEINCHEMIE-ZINC05072379

 MMsINC code: MMs00472225
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N\N=C\c1c2nccnc2ccc1
InChI:   InChI=1/C23H25N5O3/c1-23(2,3)31-22(30)27-19(14-16-8-5-4-6-9-16)21(29)28-26-15-17-10-7-11-18-20(17)25-13-12-24-18/h4-13,15,19H,14H2,1-3H3,(H,27,30)(H,28,29)/b26-15+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.12984  SlogP: 3.21587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386809  Sterimol/B1: 1.969  Sterimol/B2: 3.67812  Sterimol/B3: 5.61227
  Sterimol/B4: 7.60146  Sterimol/L: 18.8721 
 
 Surface and Volume Properties
  Accessible surface: 698.903  Positive charged surface: 479.302  Negative charged surface: 219.601  Volume: 404.875
  Hydrophobic surface: 523.597  Hydrophilic surface: 175.306
 
 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.