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CHEMDIV-ZINC02739490

 MMsINC code: MMs00887268
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)CCCCC)C1
InChI:   InChI=1/C23H29N3O5/c1-5-6-7-8-21(28)26-23-24-13-16-17(25-23)9-14(10-18(16)27)15-11-19(29-2)22(31-4)20(12-15)30-3/h11-14H,5-10H2,1-4H3,(H,24,25,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -5.22505  SlogP: 3.93387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644964  Sterimol/B1: 3.38603  Sterimol/B2: 5.65311  Sterimol/B3: 5.66325
  Sterimol/B4: 6.69431  Sterimol/L: 23.4006 
 
 Surface and Volume Properties
  Accessible surface: 751.069  Positive charged surface: 607.47  Negative charged surface: 143.6  Volume: 411.125
  Hydrophobic surface: 594.668  Hydrophilic surface: 156.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.