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ASINEX-ZINC01330408

 MMsINC code: MMs00237240
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(CC)c1cc2C=C(c3nc4n(C=C(C=C4)C)c3NC3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C25H28N4O2/c1-3-31-19-10-11-21-17(13-19)14-20(25(30)27-21)23-24(26-18-7-5-4-6-8-18)29-15-16(2)9-12-22(29)28-23/h9-15,18,26H,3-8H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.34984  SlogP: 5.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240002  Sterimol/B1: 3.04451  Sterimol/B2: 3.46152  Sterimol/B3: 3.51678
  Sterimol/B4: 8.702  Sterimol/L: 19.1176 
 
 Surface and Volume Properties
  Accessible surface: 695.688  Positive charged surface: 464.462  Negative charged surface: 231.226  Volume: 403.625
  Hydrophobic surface: 582.614  Hydrophilic surface: 113.074
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.