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OAKWOOD-ZINC04299172

 MMsINC code: MMs02552749
Type: Ionized
Formula: C8H17N2O+
SMILES:   O1CC[NH+](CC1)C1CCNC1
InChI:   InChI=1/C8H16N2O/c1-2-9-7-8(1)10-3-5-11-6-4-10/h8-9H,1-7H2/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: 0.12693  SlogP: -1.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114368  Sterimol/B1: 2.47436  Sterimol/B2: 2.80149  Sterimol/B3: 3.11214
  Sterimol/B4: 4.75909  Sterimol/L: 10.5341 
 
 Surface and Volume Properties
  Accessible surface: 354.173  Positive charged surface: 325.386  Negative charged surface: 28.7866  Volume: 170.5
  Hydrophobic surface: 289.471  Hydrophilic surface: 64.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02552748
OAKWOOD-ZINC04299172