MMsINC Database Search


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MMsINC code: MMs00394985

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H24FN3O2/c1-2-15-5-3-4-6-19(15)24-21(27)25-13-11-18(12-14-25)23-20(26)16-7-9-17(22)10-8-16/h3-10,18H,2,11-14H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6693 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -4.78572	SlogP: 3.81437	Reactive groups: 0

Topological Properties
Globularity: 0.0620422	Sterimol/B1: 2.43427	Sterimol/B2: 3.08802	Sterimol/B3: 5.14476
Sterimol/B4: 7.58284	Sterimol/L: 19.7486

Surface and Volume Properties
Accessible surface: 645.05	Positive charged surface: 396.307	Negative charged surface: 248.742	Volume: 356
Hydrophobic surface: 562.954	Hydrophilic surface: 82.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.