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ANALYTICONDISCOVERY-ZINC04260916

 MMsINC code: MMs00034881
Type: Neutral
Formula: C18H23N5O5
SMILES:   O1C2C(OCC2n2nnc(c2)COC)C(NC(=O)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C18H23N5O5/c1-25-8-12-7-23(22-21-12)15-10-28-16-14(9-27-17(15)16)20-18(24)19-11-3-5-13(26-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H2,19,20,24)/t14-,15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=94.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.412 g/mol  logS: -1.9753  SlogP: 1.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345546  Sterimol/B1: 2.07957  Sterimol/B2: 2.86481  Sterimol/B3: 4.25483
  Sterimol/B4: 7.89603  Sterimol/L: 21.8527 
 
 Surface and Volume Properties
  Accessible surface: 682.491  Positive charged surface: 506.436  Negative charged surface: 176.056  Volume: 352.75
  Hydrophobic surface: 513.566  Hydrophilic surface: 168.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.