MMsINC Database Search


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MMsINC code: MMs01702221

Type: Neutral
Formula: C₁₆H₁₅ClF₂N₂O

SMILES:

Clc1cc(F)c(NC(=O)CN(Cc2cc(F)ccc2)C)cc1

InChI:

InChI=1/C16H15ClF2N2O/c1-21(9-11-3-2-4-13(18)7-11)10-16(22)20-15-6-5-12(17)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7907 kcal/mol

Physical Properties
Molecular Weight: 324.758 g/mol	logS: -4.57701	SlogP: 3.9551	Reactive groups: 0

Topological Properties
Globularity: 0.0676417	Sterimol/B1: 2.27042	Sterimol/B2: 3.26108	Sterimol/B3: 4.92178
Sterimol/B4: 4.98657	Sterimol/L: 17.4411

Surface and Volume Properties
Accessible surface: 551.41	Positive charged surface: 289.809	Negative charged surface: 261.601	Volume: 286.75
Hydrophobic surface: 509.73	Hydrophilic surface: 41.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01702222
ENAMINE-ZINC06839538