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AURORAFEINCHEMIE-ZINC03999538

 MMsINC code: MMs00460145
Type: Ionized
Formula: C21H29N2O4+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](CC(O)CNc1ccc(O)cc1)C2C
InChI:   InChI=1/C21H28N2O4/c1-14-19-11-21(27-3)20(26-2)10-15(19)8-9-23(14)13-18(25)12-22-16-4-6-17(24)7-5-16/h4-7,10-11,14,18,22,24-25H,8-9,12-13H2,1-3H3/p+1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -2.87009  SlogP: 1.47987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666293  Sterimol/B1: 3.79269  Sterimol/B2: 3.80385  Sterimol/B3: 4.45209
  Sterimol/B4: 6.19613  Sterimol/L: 19.9027 
 
 Surface and Volume Properties
  Accessible surface: 667.548  Positive charged surface: 514.925  Negative charged surface: 152.623  Volume: 376.75
  Hydrophobic surface: 542.758  Hydrophilic surface: 124.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00460144
AURORAFEINCHEMIE-ZINC03999538