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ENAMINE-ZINC01668206

 MMsINC code: MMs01243236
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(N(C)C)C1CC[NH2+]CC1
InChI:   InChI=1/C8H16N2O/c1-10(2)8(11)7-3-5-9-6-4-7/h7,9H,3-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.57894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: 0.29147  SlogP: -0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131926  Sterimol/B1: 2.81086  Sterimol/B2: 3.02445  Sterimol/B3: 3.59718
  Sterimol/B4: 4.14377  Sterimol/L: 10.9625 
 
 Surface and Volume Properties
  Accessible surface: 364.141  Positive charged surface: 333.485  Negative charged surface: 30.6553  Volume: 173.25
  Hydrophobic surface: 281.323  Hydrophilic surface: 82.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01243235
ENAMINE-ZINC01668206