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CHEMBLOCK-ZINC04786516

 MMsINC code: MMs00580351
Type: Ionized
Formula: C22H28NO4+
SMILES:   O1CCOc2c(C3[NH2+]C(CC(O)C3C)c3c(OCC1)cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c1-15-19(24)14-18-16-6-2-4-8-20(16)26-12-10-25-11-13-27-21-9-5-3-7-17(21)22(15)23-18/h2-9,15,18-19,22-24H,10-14H2,1H3/p+1/t15-,18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -3.81274  SlogP: 2.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295556  Sterimol/B1: 2.40264  Sterimol/B2: 2.74244  Sterimol/B3: 5.74396
  Sterimol/B4: 8.93996  Sterimol/L: 12.5858 
 
 Surface and Volume Properties
  Accessible surface: 573.513  Positive charged surface: 421.622  Negative charged surface: 151.891  Volume: 369.25
  Hydrophobic surface: 503.412  Hydrophilic surface: 70.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00580350
CHEMBLOCK-ZINC04786516