MMsINC Database Search


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MMsINC code: MMs01657316

Type: Neutral
Formula: C₁₈H₁₉FN₄O₄

SMILES:

Fc1ccc(cc1)CNC(=O)CN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O

InChI:

InChI=1/C18H19FN4O4/c1-3-9-21-16(25)22(10-4-2)18(27)23(17(21)26)12-15(24)20-11-13-5-7-14(19)8-6-13/h3-8H,1-2,9-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.5982 kcal/mol

Physical Properties
Molecular Weight: 374.372 g/mol	logS: -3.33491	SlogP: 2.3599	Reactive groups: 0

Topological Properties
Globularity: 0.0465194	Sterimol/B1: 2.097	Sterimol/B2: 3.10241	Sterimol/B3: 3.61641
Sterimol/B4: 10.8255	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 647.066	Positive charged surface: 377.006	Negative charged surface: 270.06	Volume: 338.5
Hydrophobic surface: 414.179	Hydrophilic surface: 232.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.