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CHEMBRIDGE-ZINC00757224

 MMsINC code: MMs00644044
Type: Neutral
Formula: C16H25FN2
SMILES:   Fc1ccc(cc1)C(NC1CCN(CC1)CCC)C
InChI:   InChI=1/C16H25FN2/c1-3-10-19-11-8-16(9-12-19)18-13(2)14-4-6-15(17)7-5-14/h4-7,13,16,18H,3,8-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.388 g/mol  logS: -2.72682  SlogP: 3.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776504  Sterimol/B1: 2.90764  Sterimol/B2: 3.80421  Sterimol/B3: 3.85136
  Sterimol/B4: 5.3602  Sterimol/L: 16.78 
 
 Surface and Volume Properties
  Accessible surface: 539.173  Positive charged surface: 380.654  Negative charged surface: 158.519  Volume: 284
  Hydrophobic surface: 488.389  Hydrophilic surface: 50.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00644045
CHEMBRIDGE-ZINC00757224