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SIAL-ZINC04762015

 MMsINC code: MMs03924818
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)=30.9364 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: 0.207507  Sterimol/B1: 2.23476  Sterimol/B2: 4.12608  Sterimol/B3: 4.27232
  Sterimol/B4: 7.41181  Sterimol/L: 12.7282 
 
 Surface and Volume Properties
  Accessible surface: 506.933  Positive charged surface: 375.773  Negative charged surface: 131.16  Volume: 266.375
  Hydrophobic surface: 252.529  Hydrophilic surface: 254.404
 
 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:


MMs03924817
SIAL-ZINC04762015