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PUBCHEM-ZINC01851811

 MMsINC code: MMs02826056
Type: Ionized
Formula: C12H27N2O+
SMILES:   O=C(NC(CC)(CC)C)C[NH+](CC)CC
InChI:   InChI=1/C12H26N2O/c1-6-12(5,7-2)13-11(15)10-14(8-3)9-4/h6-10H2,1-5H3,(H,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.361 g/mol  logS: -1.6762  SlogP: 0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105825  Sterimol/B1: 2.13504  Sterimol/B2: 2.70716  Sterimol/B3: 4.07983
  Sterimol/B4: 6.74508  Sterimol/L: 13.3134 
 
 Surface and Volume Properties
  Accessible surface: 489.354  Positive charged surface: 373.443  Negative charged surface: 115.911  Volume: 256.5
  Hydrophobic surface: 355.557  Hydrophilic surface: 133.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02826055
PUBCHEM-ZINC01851811