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MMsINC code: MMs00453108

Type: Neutral
Formula: C₂₀H₂₂FN₃O₃

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)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.963 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -3.48912	SlogP: 2.35317	Reactive groups: 0

Topological Properties
Globularity: 0.0855091	Sterimol/B1: 2.42919	Sterimol/B2: 3.61937	Sterimol/B3: 4.19227
Sterimol/B4: 8.73649	Sterimol/L: 17.9598

Surface and Volume Properties
Accessible surface: 626.608	Positive charged surface: 374.902	Negative charged surface: 251.706	Volume: 347
Hydrophobic surface: 500.99	Hydrophilic surface: 125.618

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00453109
AURORAFEINCHEMIE-ZINC02404156