MMsINC Database Search


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MMsINC code: MMs00100270

Type: Neutral
Formula: C₁₇H₂₃FN₂O₃

SMILES:

Fc1ccccc1NC(=O)CCN1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C17H23FN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9685 kcal/mol

Physical Properties
Molecular Weight: 322.38 g/mol	logS: -2.706	SlogP: 2.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0333019	Sterimol/B1: 2.94861	Sterimol/B2: 2.96707	Sterimol/B3: 3.92232
Sterimol/B4: 5.4988	Sterimol/L: 20.4804

Surface and Volume Properties
Accessible surface: 606.406	Positive charged surface: 422.653	Negative charged surface: 183.753	Volume: 310.75
Hydrophobic surface: 507.926	Hydrophilic surface: 98.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00100271
ASINEX-ZINC00254325