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ACDBLOCKS-ZINC02534101

 MMsINC code: MMs00000677
Type: Ionized
Formula: C12H18FN2+
SMILES:   Fc1cc(ccc1)CC[NH+]1CCNCC1
InChI:   InChI=1/C12H17FN2/c13-12-3-1-2-11(10-12)4-7-15-8-5-14-6-9-15/h1-3,10,14H,4-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.288 g/mol  logS: -1.50417  SlogP: -0.14373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798842  Sterimol/B1: 2.43213  Sterimol/B2: 2.88775  Sterimol/B3: 3.68089
  Sterimol/B4: 4.69964  Sterimol/L: 13.9485 
 
 Surface and Volume Properties
  Accessible surface: 443.497  Positive charged surface: 323.945  Negative charged surface: 119.552  Volume: 217.75
  Hydrophobic surface: 390.846  Hydrophilic surface: 52.651
 
 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:


MMs00000675
ACDBLOCKS-ZINC02534101