MMsINC Database Search


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MMsINC code: MMs00600621

Type: Neutral
Formula: C₁₇H₁₉ClFNO

SMILES:

Clc1cc(NC(CCc2ccc(OC)cc2)C)ccc1F

InChI:

InChI=1/C17H19ClFNO/c1-12(20-14-7-10-17(19)16(18)11-14)3-4-13-5-8-15(21-2)9-6-13/h5-12,20H,3-4H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3957 kcal/mol

Physical Properties
Molecular Weight: 307.796 g/mol	logS: -4.61934	SlogP: 4.92087	Reactive groups: 0

Topological Properties
Globularity: 0.0651226	Sterimol/B1: 2.42928	Sterimol/B2: 2.48525	Sterimol/B3: 5.77027
Sterimol/B4: 6.29734	Sterimol/L: 18.0921

Surface and Volume Properties
Accessible surface: 568.014	Positive charged surface: 329.141	Negative charged surface: 238.873	Volume: 296
Hydrophobic surface: 527.018	Hydrophilic surface: 40.996

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.