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ASINEX-ZINC00790181

 MMsINC code: MMs00164623
Type: Neutral
Formula: C25H28N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1ccc(cc1)C)C1CCCCC1)cccc2C
InChI:   InChI=1/C25H28N2O2/c1-17-11-13-19(14-12-17)25(29)27(22-9-4-3-5-10-22)16-21-15-20-8-6-7-18(2)23(20)26-24(21)28/h6-8,11-15,22H,3-5,9-10,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=287.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.16479  SlogP: 5.11404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244966  Sterimol/B1: 2.41716  Sterimol/B2: 2.48348  Sterimol/B3: 6.85291
  Sterimol/B4: 8.92297  Sterimol/L: 13.9525 
 
 Surface and Volume Properties
  Accessible surface: 631.321  Positive charged surface: 401.398  Negative charged surface: 229.923  Volume: 386.875
  Hydrophobic surface: 555.839  Hydrophilic surface: 75.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.