MMsINC Database Search


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MMsINC code: MMs00659159

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C18H17FN2O/c1-12-7-9-14(10-8-12)17-11-18(21(20-17)13(2)22)15-5-3-4-6-16(15)19/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)=76.8836 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.53798	SlogP: 3.92722	Reactive groups: 0

Topological Properties
Globularity: 0.0895914	Sterimol/B1: 3.7141	Sterimol/B2: 3.97756	Sterimol/B3: 4.25327
Sterimol/B4: 6.43909	Sterimol/L: 15.1054

Surface and Volume Properties
Accessible surface: 545.117	Positive charged surface: 305.289	Negative charged surface: 239.827	Volume: 288.75
Hydrophobic surface: 502.437	Hydrophilic surface: 42.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.