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ASINEX-ZINC00920812

 MMsINC code: MMs00220928
Type: Neutral
Formula: C27H36N4O6
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)C(=O)c1nccnc
1
InChI:   InChI=1/C27H36N4O6/c1-34-22-14-18(15-23(35-2)25(22)36-3)24(26(32)30-19-8-5-4-6-9-19)31(17-20-10-7-13-37-20)27(33)21-16-28-11-12-29-21/h11-12,14-16,19-20,24H,4-10,13,17H2,1-3H3,(H,30,32)/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.607 g/mol  logS: -3.31943  SlogP: 3.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20614  Sterimol/B1: 2.39214  Sterimol/B2: 4.76121  Sterimol/B3: 7.9375
  Sterimol/B4: 10.5869  Sterimol/L: 16.6606 
 
 Surface and Volume Properties
  Accessible surface: 794.663  Positive charged surface: 675.084  Negative charged surface: 119.579  Volume: 490.25
  Hydrophobic surface: 717.286  Hydrophilic surface: 77.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.