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IBS-ZINC06623755

 MMsINC code: MMs01957641
Type: Neutral
Formula: C20H29N3O7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(N2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C20H29N3O7/c1-12(25)21-17-19(28)18(27)16(11-24)30-20(17)29-15-5-3-14(4-6-15)23-9-7-22(8-10-23)13(2)26/h3-6,16-20,24,27-28H,7-11H2,1-2H3,(H,21,25)/t16-,17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.466 g/mol  logS: -1.32997  SlogP: -1.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503643  Sterimol/B1: 2.30614  Sterimol/B2: 3.52827  Sterimol/B3: 3.54995
  Sterimol/B4: 10.0599  Sterimol/L: 18.8252 
 
 Surface and Volume Properties
  Accessible surface: 692.87  Positive charged surface: 494.642  Negative charged surface: 198.228  Volume: 388.875
  Hydrophobic surface: 476.384  Hydrophilic surface: 216.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.