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IBS-ZINC04173653

 MMsINC code: MMs01882083
Type: Neutral
Formula: C20H27N3O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C(N2CCC(CC2)C(=O)N)CC1=O
InChI:   InChI=1/C20H27N3O5/c1-27-16-4-3-13(11-17(16)28-2)5-10-23-18(24)12-15(20(23)26)22-8-6-14(7-9-22)19(21)25/h3-4,11,14-15H,5-10,12H2,1-2H3,(H2,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -2.49063  SlogP: 0.57107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389866  Sterimol/B1: 2.34402  Sterimol/B2: 4.48407  Sterimol/B3: 4.91465
  Sterimol/B4: 6.46443  Sterimol/L: 20.9003 
 
 Surface and Volume Properties
  Accessible surface: 674.645  Positive charged surface: 511.192  Negative charged surface: 163.453  Volume: 370
  Hydrophobic surface: 491.666  Hydrophilic surface: 182.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01882084
IBS-ZINC04173653