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ASINEX-ZINC04861493

 MMsINC code: MMs00388170
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)N(CC)CC
InChI:   InChI=1/C24H27N3O4/c1-4-26(5-2)24(29)27(13-17-7-9-21-22(11-17)31-15-30-21)14-19-12-18-10-16(3)6-8-20(18)25-23(19)28/h6-12H,4-5,13-15H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.87793  SlogP: 4.28962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775875  Sterimol/B1: 2.31204  Sterimol/B2: 2.50224  Sterimol/B3: 5.05629
  Sterimol/B4: 11.3912  Sterimol/L: 16.2813 
 
 Surface and Volume Properties
  Accessible surface: 672.325  Positive charged surface: 448.043  Negative charged surface: 224.282  Volume: 401
  Hydrophobic surface: 501  Hydrophilic surface: 171.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.