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ASINEX-ZINC00931108

 MMsINC code: MMs00224697
Type: Neutral
Formula: C28H31N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1oc(cc1)C)Cc1cccnc1)cccc2
InChI:   InChI=1/C28H31N3O5/c1-19-13-14-24(35-19)26(27(32)30-21-9-3-2-4-10-21)31(17-20-8-7-15-29-16-20)28(33)25-18-34-22-11-5-6-12-23(22)36-25/h5-8,11-16,21,25-26H,2-4,9-10,17-18H2,1H3,(H,30,32)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.572 g/mol  logS: -5.68739  SlogP: 4.70372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130015  Sterimol/B1: 2.16008  Sterimol/B2: 4.18267  Sterimol/B3: 5.51073
  Sterimol/B4: 10.3392  Sterimol/L: 19.3214 
 
 Surface and Volume Properties
  Accessible surface: 771.099  Positive charged surface: 512.155  Negative charged surface: 258.944  Volume: 467
  Hydrophobic surface: 694.312  Hydrophilic surface: 76.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.