MMsINC Database Search


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MMsINC code: MMs03819478

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C1=NN(C(=O)C)C(C1)c1cc(OC)ccc1

InChI:

InChI=1/C18H17FN2O2/c1-12(22)21-18(14-4-3-5-16(10-14)23-2)11-17(20-21)13-6-8-15(19)9-7-13/h3-10,18H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6624 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.11444	SlogP: 3.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0848431	Sterimol/B1: 2.3828	Sterimol/B2: 3.72535	Sterimol/B3: 4.31967
Sterimol/B4: 8.98989	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 557.102	Positive charged surface: 341.734	Negative charged surface: 215.368	Volume: 297.375
Hydrophobic surface: 506.389	Hydrophilic surface: 50.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.