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CHEMBLOCK-ZINC04717974

 MMsINC code: MMs00572835
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O(C1CCCC1)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H26N2O2/c1-26-18-10-11-21-20(14-18)19-12-13-24-22(23(19)25-21)15-6-8-17(9-7-15)27-16-4-2-3-5-16/h6-11,14,16,22,24-25H,2-5,12-13H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -4.55226  SlogP: 3.80227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036365  Sterimol/B1: 2.29392  Sterimol/B2: 3.4531  Sterimol/B3: 3.91868
  Sterimol/B4: 8.56809  Sterimol/L: 20.3947 
 
 Surface and Volume Properties
  Accessible surface: 663.542  Positive charged surface: 507.009  Negative charged surface: 151.163  Volume: 373.75
  Hydrophobic surface: 596.244  Hydrophilic surface: 67.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00572834
CHEMBLOCK-ZINC04717974