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IBS-ZINC02152934

 MMsINC code: MMs01796230
Type: Neutral
Formula: C25H29NO4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)CCc1ccccc1
InChI:   InChI=1/C25H29NO4/c27-23(12-9-18-6-2-1-3-7-18)26-15-14-25(28)13-5-4-8-20(25)24(26)19-10-11-21-22(16-19)30-17-29-21/h1-3,6-7,10-11,16,20,24,28H,4-5,8-9,12-15,17H2/t20-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.58518  SlogP: 4.33827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110062  Sterimol/B1: 3.68178  Sterimol/B2: 4.16667  Sterimol/B3: 4.58063
  Sterimol/B4: 9.03887  Sterimol/L: 16.6502 
 
 Surface and Volume Properties
  Accessible surface: 655.029  Positive charged surface: 462.748  Negative charged surface: 192.281  Volume: 394.625
  Hydrophobic surface: 557.538  Hydrophilic surface: 97.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.