MMsINC Database Search


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MMsINC code: MMs03651900

Type: Neutral
Formula: C₁₇H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1n(C(CC)CC)c(C)c(c1)C(=O)N

InChI:

InChI=1/C17H21FN2O/c1-4-14(5-2)20-11(3)15(17(19)21)10-16(20)12-6-8-13(18)9-7-12/h6-10,14H,4-5H2,1-3H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0886 kcal/mol

Physical Properties
Molecular Weight: 288.366 g/mol	logS: -4.03574	SlogP: 4.15812	Reactive groups: 0

Topological Properties
Globularity: 0.21851	Sterimol/B1: 2.1177	Sterimol/B2: 2.50258	Sterimol/B3: 5.98054
Sterimol/B4: 9.34558	Sterimol/L: 13.3273

Surface and Volume Properties
Accessible surface: 511.868	Positive charged surface: 301.468	Negative charged surface: 210.4	Volume: 287.5
Hydrophobic surface: 368.216	Hydrophilic surface: 143.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.