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CHEMDIV-ZINC02721553

 MMsINC code: MMs00886346
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C23H27N3O4/c1-5-13-26-18-10-7-6-9-17(18)25-21(26)11-8-12-24-23(27)16-14-19(28-2)22(30-4)20(15-16)29-3/h5-7,9-10,14-15H,1,8,11-13H2,2-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.35505  SlogP: 3.87707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774984  Sterimol/B1: 2.08985  Sterimol/B2: 5.02207  Sterimol/B3: 5.38911
  Sterimol/B4: 8.31675  Sterimol/L: 19.6823 
 
 Surface and Volume Properties
  Accessible surface: 743.857  Positive charged surface: 537.325  Negative charged surface: 206.532  Volume: 404.75
  Hydrophobic surface: 602.823  Hydrophilic surface: 141.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.