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CHEMDIV-ZINC02054353

 MMsINC code: MMs00870096
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C23H28N2O4/c1-3-7-22-24-20-8-5-6-9-21(20)25(22)15-18(26)16-29-19-12-10-17(11-13-19)23(27)28-14-4-2/h5-6,8-13,18,26H,3-4,7,14-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.96076  SlogP: 4.26187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502812  Sterimol/B1: 2.10408  Sterimol/B2: 3.76279  Sterimol/B3: 4.94559
  Sterimol/B4: 10.2539  Sterimol/L: 21.8301 
 
 Surface and Volume Properties
  Accessible surface: 727.351  Positive charged surface: 478.551  Negative charged surface: 248.801  Volume: 397.5
  Hydrophobic surface: 584.242  Hydrophilic surface: 143.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.