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ANALYTICONDISCOVERY-ZINC04260683

 MMsINC code: MMs00034696
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC2C1N(CC2)C(=O)CC(CC(O)=O)(C)C
InChI:   InChI=1/C20H25N3O5/c1-12-4-6-13(7-5-12)23-18(27)17-14(21-19(23)28)8-9-22(17)15(24)10-20(2,3)11-16(25)26/h4-7,14,17H,8-11H2,1-3H3,(H,21,28)(H,25,26)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.74135  SlogP: 1.91172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808803  Sterimol/B1: 2.22111  Sterimol/B2: 3.34228  Sterimol/B3: 4.21705
  Sterimol/B4: 8.70864  Sterimol/L: 18.1257 
 
 Surface and Volume Properties
  Accessible surface: 633.425  Positive charged surface: 416.579  Negative charged surface: 216.847  Volume: 359.25
  Hydrophobic surface: 424.889  Hydrophilic surface: 208.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00034697
ANALYTICONDISCOVERY-ZINC04260683