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ENAMINE-ZINC04204826

 MMsINC code: MMs01533435
Type: Neutral
Formula: C15H22ClFN+
SMILES:   Clc1cccc(F)c1C[NH2+]C1CCCC(C)C1C
InChI:   InChI=1/C15H21ClFN/c1-10-5-3-8-15(11(10)2)18-9-12-13(16)6-4-7-14(12)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3/p+1/t10-,11+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.799 g/mol  logS: -4.31839  SlogP: 3.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185301  Sterimol/B1: 2.47081  Sterimol/B2: 3.51824  Sterimol/B3: 5.20527
  Sterimol/B4: 5.47053  Sterimol/L: 13.5796 
 
 Surface and Volume Properties
  Accessible surface: 484.165  Positive charged surface: 305.386  Negative charged surface: 178.778  Volume: 270.75
  Hydrophobic surface: 444.236  Hydrophilic surface: 39.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01533436
ENAMINE-ZINC04204826