MMsINC Database Search


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MMsINC code: MMs00791960

Type: Tautomer
Formula: C₁₈H₁₈FNO

SMILES:

Fc1ccc(cc1)CN\C(=C\C(=O)c1ccc(cc1)C)\C

InChI:

InChI=1/C18H18FNO/c1-13-3-7-16(8-4-13)18(21)11-14(2)20-12-15-5-9-17(19)10-6-15/h3-11,20H,12H2,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2796 kcal/mol

Physical Properties
Molecular Weight: 283.346 g/mol	logS: -4.57226	SlogP: 4.27682	Reactive groups: 1

Topological Properties
Globularity: 0.0374812	Sterimol/B1: 2.56144	Sterimol/B2: 3.61469	Sterimol/B3: 3.7449
Sterimol/B4: 6.13564	Sterimol/L: 17.8211

Surface and Volume Properties
Accessible surface: 556.294	Positive charged surface: 303.039	Negative charged surface: 253.255	Volume: 285.625
Hydrophobic surface: 516.168	Hydrophilic surface: 40.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00791959
CHEMBRIDGE-ZINC04820003