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PUBCHEM-ZINC05167543

 MMsINC code: MMs03219768
Type: Ionized
Formula: C16H26N3O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(=O)N)cc1C(=O)C
InChI:   InChI=1/C16H25N3O4/c1-10(20)13-7-11(19-15(17)22)5-6-14(13)23-9-12(21)8-18-16(2,3)4/h5-7,12,18,21H,8-9H2,1-4H3,(H3,17,19,22)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -2.41847  SlogP: 0.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756788  Sterimol/B1: 2.29408  Sterimol/B2: 3.04047  Sterimol/B3: 4.76872
  Sterimol/B4: 7.56104  Sterimol/L: 17.7698 
 
 Surface and Volume Properties
  Accessible surface: 604.035  Positive charged surface: 428.47  Negative charged surface: 175.565  Volume: 321.625
  Hydrophobic surface: 376.791  Hydrophilic surface: 227.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs03219767
PUBCHEM-ZINC05167543