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AURORAFEINCHEMIE-ZINC06779680

 MMsINC code: MMs00481364
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1cc(ccc1)C)c1ccc(cc1)C(C)C)C)C
InChI:   InChI=1/C25H28N4O2/c1-14(2)17-9-11-18(12-10-17)21-20-16(4)28-29(5)23(20)27-25(31)22(21)26-24(30)19-8-6-7-15(3)13-19/h6-14,21-22H,1-5H3,(H,26,30)(H,27,31)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.28675  SlogP: 4.40214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114946  Sterimol/B1: 2.60742  Sterimol/B2: 3.9762  Sterimol/B3: 5.11237
  Sterimol/B4: 9.40735  Sterimol/L: 19.2888 
 
 Surface and Volume Properties
  Accessible surface: 725.554  Positive charged surface: 456.19  Negative charged surface: 269.363  Volume: 414.5
  Hydrophobic surface: 588.418  Hydrophilic surface: 137.136
 
 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.