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ASINEX-ZINC05018251

 MMsINC code: MMs00437244
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1cc(ccc1)C1NC(=O)NC(CNC2CCCCC2)=C1C(OC)=O
InChI:   InChI=1/C20H27N3O4/c1-26-15-10-6-7-13(11-15)18-17(19(24)27-2)16(22-20(25)23-18)12-21-14-8-4-3-5-9-14/h6-7,10-11,14,18,21H,3-5,8-9,12H2,1-2H3,(H2,22,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.79866  SlogP: 2.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11133  Sterimol/B1: 2.80776  Sterimol/B2: 4.28396  Sterimol/B3: 5.1602
  Sterimol/B4: 8.39635  Sterimol/L: 17.5069 
 
 Surface and Volume Properties
  Accessible surface: 644.874  Positive charged surface: 476.928  Negative charged surface: 167.946  Volume: 361.875
  Hydrophobic surface: 504.285  Hydrophilic surface: 140.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00437245
ASINEX-ZINC05018251