MMsINC Database Search


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MMsINC code: MMs00871657

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CCc1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C18H16FN3O2/c1-12-6-8-13(9-7-12)18-21-17(24-22-18)11-10-16(23)20-15-5-3-2-4-14(15)19/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7051 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.86601	SlogP: 3.75539	Reactive groups: 0

Topological Properties
Globularity: 0.032775	Sterimol/B1: 2.97845	Sterimol/B2: 3.14206	Sterimol/B3: 4.14986
Sterimol/B4: 4.99674	Sterimol/L: 20.6959

Surface and Volume Properties
Accessible surface: 597.901	Positive charged surface: 335.659	Negative charged surface: 262.242	Volume: 303.125
Hydrophobic surface: 508.674	Hydrophilic surface: 89.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.