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ASINEX-ZINC02988281

 MMsINC code: MMs00282756
Type: Neutral
Formula: C25H31NO5
SMILES:   O=C1N(C2CCC(CC2)C(OCC(=O)c2cc(C)c(cc2)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C25H31NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h7-8,13,17,19-21H,3-6,9-12,14H2,1-2H3/t17-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -5.45671  SlogP: 3.76334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705276  Sterimol/B1: 3.21877  Sterimol/B2: 4.0509  Sterimol/B3: 4.91879
  Sterimol/B4: 7.31303  Sterimol/L: 18.73 
 
 Surface and Volume Properties
  Accessible surface: 712.587  Positive charged surface: 476.212  Negative charged surface: 236.375  Volume: 411
  Hydrophobic surface: 595.095  Hydrophilic surface: 117.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.