MMsINC Database Search


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MMsINC code: MMs00900119

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H24FN3O3/c1-3-27-20(26)24-10-8-16(9-11-24)23-19(25)17-12-18(22-13(17)2)14-4-6-15(21)7-5-14/h4-7,12,16,22H,3,8-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4968 kcal/mol

Physical Properties
Molecular Weight: 373.428 g/mol	logS: -4.00077	SlogP: 3.47992	Reactive groups: 0

Topological Properties
Globularity: 0.0591701	Sterimol/B1: 2.25561	Sterimol/B2: 4.52724	Sterimol/B3: 6.3706
Sterimol/B4: 6.78909	Sterimol/L: 20.1194

Surface and Volume Properties
Accessible surface: 665.771	Positive charged surface: 433.092	Negative charged surface: 232.679	Volume: 354.875
Hydrophobic surface: 551.302	Hydrophilic surface: 114.469

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.