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CHEMBRIDGE-ZINC02768691

 MMsINC code: MMs00715996
Type: Neutral
Formula: C23H23N3O5
SMILES:   o1nc(NC(=O)C(OC(=O)C(NC(=O)c2ccccc2)c2ccccc2)CC)cc1C
InChI:   InChI=1/C23H23N3O5/c1-3-18(22(28)24-19-14-15(2)31-26-19)30-23(29)20(16-10-6-4-7-11-16)25-21(27)17-12-8-5-9-13-17/h4-14,18,20H,3H2,1-2H3,(H,25,27)(H,24,26,28)/t18-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=107.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.50349  SlogP: 3.51012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590717  Sterimol/B1: 2.3774  Sterimol/B2: 2.94538  Sterimol/B3: 4.91228
  Sterimol/B4: 10.2774  Sterimol/L: 20.4426 
 
 Surface and Volume Properties
  Accessible surface: 725.384  Positive charged surface: 400.254  Negative charged surface: 325.129  Volume: 398
  Hydrophobic surface: 586.022  Hydrophilic surface: 139.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.