MMsINC Database Search


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MMsINC code: MMs00897430

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCCCN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C20H20FN3O3/c21-15-10-8-14(9-11-15)13-22-18(25)7-3-4-12-24-19(26)16-5-1-2-6-17(16)23-20(24)27/h1-2,5-6,8-11H,3-4,7,12-13H2,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7532 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.35282	SlogP: 3.5665	Reactive groups: 0

Topological Properties
Globularity: 0.0458439	Sterimol/B1: 2.36994	Sterimol/B2: 3.71233	Sterimol/B3: 3.80502
Sterimol/B4: 6.42921	Sterimol/L: 21.1145

Surface and Volume Properties
Accessible surface: 652.136	Positive charged surface: 390.84	Negative charged surface: 261.296	Volume: 340.375
Hydrophobic surface: 509.568	Hydrophilic surface: 142.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.