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ASINEX-ZINC05002374

 MMsINC code: MMs00431716
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(NC1CCN(CC1)c1nc(cc(C)c1C#N)C)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C24H29N5O2/c1-16-13-17(2)26-23(21(16)15-25)29-11-9-20(10-12-29)28-24(31)22(27-18(3)30)14-19-7-5-4-6-8-19/h4-8,13,20,22H,9-12,14H2,1-3H3,(H,27,30)(H,28,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.2379  SlogP: 2.40249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386951  Sterimol/B1: 2.41756  Sterimol/B2: 3.4375  Sterimol/B3: 5.09536
  Sterimol/B4: 7.98743  Sterimol/L: 20.2448 
 
 Surface and Volume Properties
  Accessible surface: 734.887  Positive charged surface: 483.49  Negative charged surface: 251.397  Volume: 422.25
  Hydrophobic surface: 602.23  Hydrophilic surface: 132.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.