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ANALYTICONDISCOVERY-ZINC03841746

 MMsINC code: MMs00028485
Type: Neutral
Formula: C18H25N3O5
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C18H25N3O5/c1-4-19-18(23)26-14-10-25-15-13(9-24-16(14)15)20-17(22)11-5-7-12(8-6-11)21(2)3/h5-8,13-16H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -2.61798  SlogP: 0.7633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226445  Sterimol/B1: 2.86163  Sterimol/B2: 3.01083  Sterimol/B3: 4.18126
  Sterimol/B4: 5.08128  Sterimol/L: 22.4419 
 
 Surface and Volume Properties
  Accessible surface: 664.748  Positive charged surface: 510.428  Negative charged surface: 154.32  Volume: 345
  Hydrophobic surface: 519.708  Hydrophilic surface: 145.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.