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IBS-ZINC06624462

 MMsINC code: MMs01958550
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C(C)C)c1ccc(OCCN2CCCCC2c2cccnc2)cc1
InChI:   InChI=1/C21H28N2O2/c1-17(2)25-20-10-8-19(9-11-20)24-15-14-23-13-4-3-7-21(23)18-6-5-12-22-16-18/h5-6,8-12,16-17,21H,3-4,7,13-15H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.30186  SlogP: 4.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763396  Sterimol/B1: 3.38856  Sterimol/B2: 4.45595  Sterimol/B3: 4.88594
  Sterimol/B4: 7.01999  Sterimol/L: 17.0606 
 
 Surface and Volume Properties
  Accessible surface: 635.073  Positive charged surface: 462.213  Negative charged surface: 172.86  Volume: 355.125
  Hydrophobic surface: 571.038  Hydrophilic surface: 64.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01958551
IBS-ZINC06624462