MMsINC Database Search


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MMsINC code: MMs01209548

Type: Neutral
Formula: C₂₀H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)Cn1c(C(=O)N2CCN(CC2)C(=O)C)c(cc1C)C

InChI:

InChI=1/C20H24FN3O2/c1-14-12-15(2)24(13-17-4-6-18(21)7-5-17)19(14)20(26)23-10-8-22(9-11-23)16(3)25/h4-7,12H,8-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5213 kcal/mol

Physical Properties
Molecular Weight: 357.429 g/mol	logS: -2.67469	SlogP: 2.86304	Reactive groups: 0

Topological Properties
Globularity: 0.172004	Sterimol/B1: 2.09104	Sterimol/B2: 2.98592	Sterimol/B3: 6.86171
Sterimol/B4: 7.48602	Sterimol/L: 15.931

Surface and Volume Properties
Accessible surface: 592.825	Positive charged surface: 363.928	Negative charged surface: 228.897	Volume: 349.625
Hydrophobic surface: 526.708	Hydrophilic surface: 66.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.