MMsINC Database Search


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MMsINC code: MMs01382292

Type: Neutral
Formula: C₂₁H₁₈FNO

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccccc1-c1ccccc1)C

InChI:

InChI=1/C21H18FNO/c1-15(16-11-13-18(22)14-12-16)23-21(24)20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-15H,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2699 kcal/mol

Physical Properties
Molecular Weight: 319.379 g/mol	logS: -6.34748	SlogP: 5.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0894676	Sterimol/B1: 2.01565	Sterimol/B2: 4.18493	Sterimol/B3: 5.52792
Sterimol/B4: 7.28937	Sterimol/L: 15.4736

Surface and Volume Properties
Accessible surface: 578.093	Positive charged surface: 311.074	Negative charged surface: 264.046	Volume: 315.5
Hydrophobic surface: 546.714	Hydrophilic surface: 31.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.