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IBS-ZINC02318385

 MMsINC code: MMs01831168
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(OCCCCCC)cc1
InChI:   InChI=1/C23H30N2O3/c1-3-4-5-8-15-27-20-11-13-21(14-12-20)28-17-19(26)16-25-18(2)24-22-9-6-7-10-23(22)25/h6-7,9-14,19,26H,3-5,8,15-17H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.45808  SlogP: 5.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442999  Sterimol/B1: 2.88502  Sterimol/B2: 4.84789  Sterimol/B3: 5.53505
  Sterimol/B4: 6.45214  Sterimol/L: 24.0649 
 
 Surface and Volume Properties
  Accessible surface: 740.974  Positive charged surface: 500.492  Negative charged surface: 240.481  Volume: 394.125
  Hydrophobic surface: 650.164  Hydrophilic surface: 90.81
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.