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CHEMBLOCK-ZINC02513590

 MMsINC code: MMs00532737
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(CC)c1cccc(C[NH2+]CCc2c3cc(OC)ccc3[nH]c2C)c1O
InChI:   InChI=1/C21H26N2O3/c1-4-26-20-7-5-6-15(21(20)24)13-22-11-10-17-14(2)23-19-9-8-16(25-3)12-18(17)19/h5-9,12,22-24H,4,10-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.59967  SlogP: 3.16169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575861  Sterimol/B1: 2.38977  Sterimol/B2: 4.38301  Sterimol/B3: 5.71699
  Sterimol/B4: 6.89167  Sterimol/L: 19.0829 
 
 Surface and Volume Properties
  Accessible surface: 673.918  Positive charged surface: 493.734  Negative charged surface: 175.428  Volume: 366.25
  Hydrophobic surface: 564.82  Hydrophilic surface: 109.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00532736
CHEMBLOCK-ZINC02513590