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OAKWOOD-ZINC04290706

 MMsINC code: MMs02551326
Type: Ionized
Formula: C7H19N2+
SMILES:   [NH2+](C(C)(C)C)CCNC
InChI:   InChI=1/C7H18N2/c1-7(2,3)9-6-5-8-4/h8-9H,5-6H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.243 g/mol  logS: -0.08166  SlogP: -0.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135545  Sterimol/B1: 2.10166  Sterimol/B2: 3.30837  Sterimol/B3: 3.81659
  Sterimol/B4: 4.87515  Sterimol/L: 12.0607 
 
 Surface and Volume Properties
  Accessible surface: 366.958  Positive charged surface: 314.658  Negative charged surface: 52.3001  Volume: 164.875
  Hydrophobic surface: 274.427  Hydrophilic surface: 92.531
 
 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:


MMs02551324
OAKWOOD-ZINC04290706