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CHEMBLOCK-ZINC03620677

 MMsINC code: MMs00538189
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C21H26N2O3/c1-14-18(19-12-17(25-3)5-7-20(19)23-14)9-10-22-13-15-11-16(24-2)6-8-21(15)26-4/h5-8,11-12,22-23H,9-10,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.68479  SlogP: 3.07459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342535  Sterimol/B1: 2.14175  Sterimol/B2: 2.88892  Sterimol/B3: 4.04055
  Sterimol/B4: 10.0434  Sterimol/L: 18.2345 
 
 Surface and Volume Properties
  Accessible surface: 676.618  Positive charged surface: 523.758  Negative charged surface: 147.799  Volume: 368.375
  Hydrophobic surface: 606.852  Hydrophilic surface: 69.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00538188
CHEMBLOCK-ZINC03620677