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PUBCHEM-ZINC02019998

 MMsINC code: MMs02855546
Type: Ionized
Formula: C17H25N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)C=1c2c(cccc2)C(=O)N(C=1)C
InChI:   InChI=1/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -2.42804  SlogP: 0.81  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439561  Sterimol/B1: 2.54699  Sterimol/B2: 4.48311  Sterimol/B3: 4.50565
  Sterimol/B4: 6.52227  Sterimol/L: 16.53 
 
 Surface and Volume Properties
  Accessible surface: 580.08  Positive charged surface: 419.303  Negative charged surface: 160.776  Volume: 313.625
  Hydrophobic surface: 452.603  Hydrophilic surface: 127.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02855545
PUBCHEM-ZINC02019998