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ASINEX-ZINC02316627

MMsINC code: MMs00268761

Type: Neutral
Formula: C25H25N3O3
SMILES:   O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)CCOc1ccccc1)cccc2)\C#N
InChI:   InChI=1/C25H25N3O3/c26-16-19(25(29)27-17-22-9-6-13-30-22)15-20-18-28(24-11-5-4-10-23(20)24)12-14-31-21-7-2-1-3-8-21/h1-5,7-8,10-11,15,18,22H,6,9,12-14,17H2,(H,27,29)/b19-15+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.14744  SlogP: 4.18888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422441  Sterimol/B1: 2.29037  Sterimol/B2: 3.10454  Sterimol/B3: 5.29569
  Sterimol/B4: 11.2279  Sterimol/L: 20.1918 
 
 Surface and Volume Properties
  Accessible surface: 748.262  Positive charged surface: 462.31  Negative charged surface: 280.097  Volume: 412.875
  Hydrophobic surface: 629.177  Hydrophilic surface: 119.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.