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AURORAFEINCHEMIE-ZINC04085495

 MMsINC code: MMs00468117
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(NC(C(=O)NCCCc1ccccc1)C)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C25H26N4O2/c1-16-23-20(19-12-6-7-13-21(19)29-23)15-22(27-16)25(31)28-17(2)24(30)26-14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15,17,29H,8,11,14H2,1-2H3,(H,26,30)(H,28,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.40668  SlogP: 3.89179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239598  Sterimol/B1: 1.969  Sterimol/B2: 4.00535  Sterimol/B3: 4.08284
  Sterimol/B4: 7.90542  Sterimol/L: 24.9367 
 
 Surface and Volume Properties
  Accessible surface: 760.59  Positive charged surface: 453.052  Negative charged surface: 295.569  Volume: 412.875
  Hydrophobic surface: 632.264  Hydrophilic surface: 128.326
 
 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.