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AURORAFEINCHEMIE-ZINC06779673

 MMsINC code: MMs00481360
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1ccccc1)c1ccc(cc1)C(C)C)C)C
InChI:   InChI=1/C24H26N4O2/c1-14(2)16-10-12-17(13-11-16)20-19-15(3)27-28(4)22(19)26-24(30)21(20)25-23(29)18-8-6-5-7-9-18/h5-14,20-21H,1-4H3,(H,25,29)(H,26,30)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.81283  SlogP: 4.09372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135764  Sterimol/B1: 1.97934  Sterimol/B2: 4.1964  Sterimol/B3: 7.26081
  Sterimol/B4: 7.36294  Sterimol/L: 18.6809 
 
 Surface and Volume Properties
  Accessible surface: 696.346  Positive charged surface: 431.947  Negative charged surface: 264.398  Volume: 398.25
  Hydrophobic surface: 559.067  Hydrophilic surface: 137.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.