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IBS-ZINC05348353

 MMsINC code: MMs01943002
Type: Neutral
Formula: C15H18FN3O
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C15H18FN3O/c1-2-18-5-7-19(8-6-18)15(20)14-10-11-9-12(16)3-4-13(11)17-14/h3-4,9-10,17H,2,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.327 g/mol  logS: -2.53676  SlogP: 2.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592944  Sterimol/B1: 2.05744  Sterimol/B2: 2.99188  Sterimol/B3: 3.57095
  Sterimol/B4: 6.98622  Sterimol/L: 15.2553 
 
 Surface and Volume Properties
  Accessible surface: 509.309  Positive charged surface: 327.354  Negative charged surface: 175.934  Volume: 262.125
  Hydrophobic surface: 434.344  Hydrophilic surface: 74.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01943003
IBS-ZINC05348353