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AURORAFEINCHEMIE-ZINC06740920

 MMsINC code: MMs00480723
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccncc1
InChI:   InChI=1/C24H22N4O3/c29-23(27-19-10-12-25-13-11-19)22(14-18-15-26-21-9-5-4-8-20(18)21)28-24(30)31-16-17-6-2-1-3-7-17/h1-13,15,22,26H,14,16H2,(H,28,30)(H,25,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.46539  SlogP: 4.30547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901631  Sterimol/B1: 3.16072  Sterimol/B2: 3.73888  Sterimol/B3: 4.10937
  Sterimol/B4: 10.2624  Sterimol/L: 17.9046 
 
 Surface and Volume Properties
  Accessible surface: 716.947  Positive charged surface: 447.57  Negative charged surface: 266.892  Volume: 395.75
  Hydrophobic surface: 581.231  Hydrophilic surface: 135.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.