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PUBCHEM-ZINC06092918

 MMsINC code: MMs03539100
Type: Neutral
Formula: C18H24N4O6
SMILES:   Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C18H24N4O6/c19-13(8-11-3-5-12(23)6-4-11)18(28)22-7-1-2-14(22)17(27)21-9-15(24)20-10-16(25)26/h3-6,13-14,23H,1-2,7-10,19H2,(H,20,24)(H,21,27)(H,25,26)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.412 g/mol  logS: -1.70926  SlogP: -1.43003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450281  Sterimol/B1: 2.60281  Sterimol/B2: 3.6628  Sterimol/B3: 4.15607
  Sterimol/B4: 7.62753  Sterimol/L: 21.8459 
 
 Surface and Volume Properties
  Accessible surface: 667.561  Positive charged surface: 439.944  Negative charged surface: 227.617  Volume: 358
  Hydrophobic surface: 355.319  Hydrophilic surface: 312.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: no related molecules available.