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NCID-ZINC01626963

 MMsINC code: MMs02273290
Type: Neutral
Formula: C22H29N3O6
SMILES:   O=C1N(CC(=O)NC(CC(C)C)C(=O)NCC(OC(C)(C)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C22H29N3O6/c1-13(2)10-16(19(28)23-11-18(27)31-22(3,4)5)24-17(26)12-25-20(29)14-8-6-7-9-15(14)21(25)30/h6-9,13,16H,10-12H2,1-5H3,(H,23,28)(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.489 g/mol  logS: -5.22909  SlogP: 1.2714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666361  Sterimol/B1: 2.19781  Sterimol/B2: 4.00908  Sterimol/B3: 6.13867
  Sterimol/B4: 6.83529  Sterimol/L: 21.3678 
 
 Surface and Volume Properties
  Accessible surface: 743.377  Positive charged surface: 471.598  Negative charged surface: 271.779  Volume: 411.625
  Hydrophobic surface: 488.821  Hydrophilic surface: 254.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.