MMsINC Database Search


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MMsINC code: MMs00659158

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7303 kcal/mol

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

Topological Properties
Globularity: 0.0913468	Sterimol/B1: 3.81038	Sterimol/B2: 3.83183	Sterimol/B3: 4.22402
Sterimol/B4: 6.65867	Sterimol/L: 15.1314

Surface and Volume Properties
Accessible surface: 545.883	Positive charged surface: 303.271	Negative charged surface: 242.612	Volume: 289.5
Hydrophobic surface: 502.3	Hydrophilic surface: 43.583

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.