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CHEMBRIDGE-ZINC02177953

 MMsINC code: MMs00703479
Type: Ionized
Formula: C18H30BrN2O3+
SMILES:   Brc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)C[NH2+]CCCC
InChI:   InChI=1/C18H29BrN2O3/c1-6-7-8-20-11-13-9-14(19)17(15(10-13)23-5)24-12-16(22)21-18(2,3)4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.353 g/mol  logS: -4.49054  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339106  Sterimol/B1: 2.64232  Sterimol/B2: 4.42401  Sterimol/B3: 4.65629
  Sterimol/B4: 6.47874  Sterimol/L: 21.4574 
 
 Surface and Volume Properties
  Accessible surface: 703.26  Positive charged surface: 506.516  Negative charged surface: 196.744  Volume: 377.125
  Hydrophobic surface: 561.909  Hydrophilic surface: 141.351
 
 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:


MMs00703478
CHEMBRIDGE-ZINC02177953