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AURORAFEINCHEMIE-ZINC02404156

MMsINC code: MMs00453109

Type: Ionized
Formula: C₂₀H₂₁FN₃O₃-

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C20H22FN3O3/c21-16-6-8-17(9-7-16)23-10-12-24(13-11-23)20(27)22-18(19(25)26)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,27)(H,25,26)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8587 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -3.74957	SlogP: 1.01847	Reactive groups: 0

Topological Properties
Globularity: 0.0268073	Sterimol/B1: 3.07233	Sterimol/B2: 3.14946	Sterimol/B3: 3.26889
Sterimol/B4: 7.17558	Sterimol/L: 19.8505

Surface and Volume Properties
Accessible surface: 626.298	Positive charged surface: 374.235	Negative charged surface: 252.063	Volume: 350.375
Hydrophobic surface: 517.319	Hydrophilic surface: 108.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00453108
AURORAFEINCHEMIE-ZINC02404156