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ASINEX-ZINC00905960

 MMsINC code: MMs00214913
Type: Neutral
Formula: C28H31N5O4
SMILES:   o1cccc1C(N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H31N5O4/c1-36-22-15-13-20(14-16-22)18-32(26(34)19-33-24-11-6-5-10-23(24)30-31-33)27(25-12-7-17-37-25)28(35)29-21-8-3-2-4-9-21/h5-7,10-17,21,27H,2-4,8-9,18-19H2,1H3,(H,29,35)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.587 g/mol  logS: -6.09871  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132315  Sterimol/B1: 2.84959  Sterimol/B2: 4.40414  Sterimol/B3: 5.35172
  Sterimol/B4: 11.4689  Sterimol/L: 18.5065 
 
 Surface and Volume Properties
  Accessible surface: 799.033  Positive charged surface: 518.661  Negative charged surface: 280.372  Volume: 481
  Hydrophobic surface: 693.823  Hydrophilic surface: 105.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.