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IBS-ZINC02200241

 MMsINC code: MMs01800252
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1C(=O)N1CCCCC1
InChI:   InChI=1/C27H28N2O3/c30-20(18-29-24-13-5-2-10-21(24)22-11-3-6-14-25(22)29)19-32-26-15-7-4-12-23(26)27(31)28-16-8-1-9-17-28/h2-7,10-15,20,30H,1,8-9,16-19H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -5.85194  SlogP: 5.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128664  Sterimol/B1: 2.22629  Sterimol/B2: 4.9515  Sterimol/B3: 6.54697
  Sterimol/B4: 7.12728  Sterimol/L: 16.5994 
 
 Surface and Volume Properties
  Accessible surface: 732.096  Positive charged surface: 459.566  Negative charged surface: 261.438  Volume: 426.75
  Hydrophobic surface: 674.92  Hydrophilic surface: 57.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.