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NIH-ZINC04400715

 MMsINC code: MMs02535492
Type: Neutral
Formula: C26H33N5O4
SMILES:   O(C)c1ccc(OC)cc1CC(NC(=O)C)C(=O)NC1CCN(CC1)c1nc(cc(C)c1C#N)C
InChI:   InChI=1/C26H33N5O4/c1-16-12-17(2)28-25(22(16)15-27)31-10-8-20(9-11-31)30-26(33)23(29-18(3)32)14-19-13-21(34-4)6-7-24(19)35-5/h6-7,12-13,20,23H,8-11,14H2,1-5H3,(H,29,32)(H,30,33)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.581 g/mol  logS: -4.33866  SlogP: 2.41969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370836  Sterimol/B1: 2.41619  Sterimol/B2: 4.30056  Sterimol/B3: 5.40042
  Sterimol/B4: 8.37744  Sterimol/L: 20.3247 
 
 Surface and Volume Properties
  Accessible surface: 795.493  Positive charged surface: 571.812  Negative charged surface: 223.681  Volume: 466.875
  Hydrophobic surface: 651.899  Hydrophilic surface: 143.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.