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PUBCHEM-ZINC04556767

 MMsINC code: MMs03133629
Type: Ionized
Formula: C12H26N3O2+
SMILES:   O=C(N)C(NC(=O)C([NH3+])CC(C)C)CC(C)C
InChI:   InChI=1/C12H25N3O2/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/p+1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -2.82748  SlogP: -0.3408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164761  Sterimol/B1: 2.3104  Sterimol/B2: 4.76758  Sterimol/B3: 4.95011
  Sterimol/B4: 5.42541  Sterimol/L: 12.4536 
 
 Surface and Volume Properties
  Accessible surface: 511.291  Positive charged surface: 371.66  Negative charged surface: 139.63  Volume: 264
  Hydrophobic surface: 259.547  Hydrophilic surface: 251.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03133628
PUBCHEM-ZINC04556767