MMsINC Database Search


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MMsINC code: MMs00430046

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)CN1C=C(C=C(NC(=O)CC(C)C)C1=O)C

InChI:

InChI=1/C18H21FN2O2/c1-12(2)7-17(22)20-16-8-13(3)10-21(18(16)23)11-14-5-4-6-15(19)9-14/h4-6,8-10,12H,7,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.247 kcal/mol

Physical Properties
Molecular Weight: 316.376 g/mol	logS: -4.14187	SlogP: 3.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0741687	Sterimol/B1: 2.01796	Sterimol/B2: 2.86067	Sterimol/B3: 4.31158
Sterimol/B4: 9.78073	Sterimol/L: 16.0999

Surface and Volume Properties
Accessible surface: 583.321	Positive charged surface: 365.744	Negative charged surface: 217.577	Volume: 311.375
Hydrophobic surface: 482.805	Hydrophilic surface: 100.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.