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SIAL-ZINC04762022

 MMsINC code: MMs03924822
Type: Ionized
Formula: C12H26N3O2+
SMILES:   O=C(N)C(NC(=O)C([NH3+])CC(C)C)C(CC)C
InChI:   InChI=1/C12H25N3O2/c1-5-8(4)10(11(14)16)15-12(17)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/p+1/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -2.51403  SlogP: -0.3408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165682  Sterimol/B1: 2.57704  Sterimol/B2: 2.7458  Sterimol/B3: 5.77186
  Sterimol/B4: 6.33285  Sterimol/L: 13.7965 
 
 Surface and Volume Properties
  Accessible surface: 510.323  Positive charged surface: 381.371  Negative charged surface: 128.952  Volume: 264.625
  Hydrophobic surface: 265.875  Hydrophilic surface: 244.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03924821
SIAL-ZINC04762022