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AURORAFEINCHEMIE-ZINC04084450

 MMsINC code: MMs00467795
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C
InChI:   InChI=1/C24H24N4O3/c1-14-22-19(18-6-4-5-7-20(18)28-22)12-21(26-14)24(30)27-15(2)23(29)25-13-16-8-10-17(31-3)11-9-16/h4-12,15,28H,13H2,1-3H3,(H,25,29)(H,27,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.19382  SlogP: 3.73422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261503  Sterimol/B1: 1.98506  Sterimol/B2: 3.30372  Sterimol/B3: 4.40101
  Sterimol/B4: 8.28934  Sterimol/L: 24.2523 
 
 Surface and Volume Properties
  Accessible surface: 742.178  Positive charged surface: 460.012  Negative charged surface: 270.197  Volume: 401.625
  Hydrophobic surface: 599.677  Hydrophilic surface: 142.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.