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CHEMBRIDGE-ZINC02882957

 MMsINC code: MMs00734656
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(C(C)C)c1ccccc1C[NH2+]C(CC)CO
InChI:   InChI=1/C14H23NO2/c1-4-13(10-16)15-9-12-7-5-6-8-14(12)17-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.13223  SlogP: 1.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169137  Sterimol/B1: 2.74746  Sterimol/B2: 4.76514  Sterimol/B3: 5.111
  Sterimol/B4: 5.74669  Sterimol/L: 13.08 
 
 Surface and Volume Properties
  Accessible surface: 487.149  Positive charged surface: 358.545  Negative charged surface: 128.604  Volume: 263.375
  Hydrophobic surface: 384.762  Hydrophilic surface: 102.387
 
 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:


MMs00734655
CHEMBRIDGE-ZINC02882957