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CHEMDIV-ZINC04185151

 MMsINC code: MMs00931517
Type: Ionized
Formula: C21H29N2O3+
SMILES:   o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H28N2O3/c1-21(2,3)16-5-7-17(8-6-16)25-15-18-9-10-19(26-18)20(24)23-13-11-22(4)12-14-23/h5-10H,11-15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -5.18971  SlogP: 2.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501149  Sterimol/B1: 2.61522  Sterimol/B2: 3.70244  Sterimol/B3: 4.60042
  Sterimol/B4: 8.0141  Sterimol/L: 18.4481 
 
 Surface and Volume Properties
  Accessible surface: 671.933  Positive charged surface: 499.814  Negative charged surface: 172.119  Volume: 373.25
  Hydrophobic surface: 535.833  Hydrophilic surface: 136.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00931516
CHEMDIV-ZINC04185151