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NCID-ZINC01671840

 MMsINC code: MMs02307937
Type: Ionized
Formula: C9H21N2O2+
SMILES:   O(CC[NH+](C)C)C(=O)N(CC)CC
InChI:   InChI=1/C9H20N2O2/c1-5-11(6-2)9(12)13-8-7-10(3)4/h5-8H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.948892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -0.26186  SlogP: -0.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118264  Sterimol/B1: 2.40681  Sterimol/B2: 3.12388  Sterimol/B3: 3.71852
  Sterimol/B4: 6.41918  Sterimol/L: 12.9684 
 
 Surface and Volume Properties
  Accessible surface: 433.982  Positive charged surface: 369.913  Negative charged surface: 64.0688  Volume: 214.25
  Hydrophobic surface: 316.685  Hydrophilic surface: 117.297
 
 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:


MMs02307936
NCID-ZINC01671840