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IBS-ZINC05092001

 MMsINC code: MMs01921821
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(Cc1ccccc1)C(=O)C(C#N)c1nc2c(nc1N1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C25H26N4O2/c1-17-12-18(2)15-29(14-17)24-23(27-21-10-6-7-11-22(21)28-24)20(13-26)25(30)31-16-19-8-4-3-5-9-19/h3-11,17-18,20H,12,14-16H2,1-2H3/t17-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.69639  SlogP: 4.72908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966134  Sterimol/B1: 2.54576  Sterimol/B2: 3.59676  Sterimol/B3: 5.65066
  Sterimol/B4: 11.4386  Sterimol/L: 17.1558 
 
 Surface and Volume Properties
  Accessible surface: 713.663  Positive charged surface: 437.372  Negative charged surface: 276.291  Volume: 412.25
  Hydrophobic surface: 558.268  Hydrophilic surface: 155.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.