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CHEMDIV-ZINC04270581

 MMsINC code: MMs00932921
Type: Neutral
Formula: C21H29N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C21H29N3O6/c1-14(2)11-16(20(27)28)23-19(26)17-9-6-10-24(17)18(25)12-22-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.478 g/mol  logS: -3.95462  SlogP: 1.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753597  Sterimol/B1: 2.20919  Sterimol/B2: 2.31699  Sterimol/B3: 6.87997
  Sterimol/B4: 10.6624  Sterimol/L: 17.6066 
 
 Surface and Volume Properties
  Accessible surface: 745.023  Positive charged surface: 503.405  Negative charged surface: 241.618  Volume: 401.375
  Hydrophobic surface: 508.845  Hydrophilic surface: 236.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00932922
CHEMDIV-ZINC04270581