MMsINC Database Search


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MMsINC code: MMs02173470

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O

SMILES:

FC(F)(F)C(O)CN1CCC(CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19F3N2O/c17-16(18,19)15(22)10-21-7-5-11(6-8-21)13-9-20-14-4-2-1-3-12(13)14/h1-4,9,11,15,20,22H,5-8,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.113 kcal/mol

Physical Properties
Molecular Weight: 312.335 g/mol	logS: -2.91509	SlogP: 3.6904	Reactive groups: 0

Topological Properties
Globularity: 0.065986	Sterimol/B1: 2.5128	Sterimol/B2: 3.36355	Sterimol/B3: 3.98139
Sterimol/B4: 6.02644	Sterimol/L: 16.7849

Surface and Volume Properties
Accessible surface: 528.895	Positive charged surface: 302.813	Negative charged surface: 221.908	Volume: 280
Hydrophobic surface: 344.731	Hydrophilic surface: 184.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02173471
MAYBRIDGE-ZINC04389258