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CHEMDIV-ZINC02952029

 MMsINC code: MMs00897338
Type: Neutral
Formula: C20H29N3O4
SMILES:   O=C1N(CCCCCC(=O)NCCCOC(C)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H29N3O4/c1-15(2)27-14-8-12-21-18(24)11-4-3-7-13-23-19(25)16-9-5-6-10-17(16)22-20(23)26/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,24)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.49054  SlogP: 3.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222717  Sterimol/B1: 3.26971  Sterimol/B2: 3.70078  Sterimol/B3: 3.9406
  Sterimol/B4: 5.15173  Sterimol/L: 24.8614 
 
 Surface and Volume Properties
  Accessible surface: 729.711  Positive charged surface: 516.555  Negative charged surface: 213.156  Volume: 374.75
  Hydrophobic surface: 537.049  Hydrophilic surface: 192.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.