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ENAMINE-ZINC03276139

 MMsINC code: MMs01345295
Type: Neutral
Formula: C25H26N4O2
SMILES:   OCc1nc2c(n1CC(=O)Nc1ccc(N(C(C)C)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C25H26N4O2/c1-18(2)29(20-8-4-3-5-9-20)21-14-12-19(13-15-21)26-25(31)16-28-23-11-7-6-10-22(23)27-24(28)17-30/h3-15,18,30H,16-17H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.70355  SlogP: 5.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938042  Sterimol/B1: 2.39069  Sterimol/B2: 3.24237  Sterimol/B3: 5.59926
  Sterimol/B4: 8.61123  Sterimol/L: 17.3133 
 
 Surface and Volume Properties
  Accessible surface: 707.906  Positive charged surface: 447.454  Negative charged surface: 260.451  Volume: 414.5
  Hydrophobic surface: 559.746  Hydrophilic surface: 148.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.