MMsINC Database Search


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MMsINC code: MMs00640016

Type: Neutral
Formula: C₁₉H₂₁ClFN₃O

SMILES:

Clc1cccc(NC(=O)c2cc(F)ccc2)c1N1CCN(CC1)CC

InChI:

InChI=1/C19H21ClFN3O/c1-2-23-9-11-24(12-10-23)18-16(20)7-4-8-17(18)22-19(25)14-5-3-6-15(21)13-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.177 kcal/mol

Physical Properties
Molecular Weight: 361.848 g/mol	logS: -4.68549	SlogP: 3.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0890059	Sterimol/B1: 2.40215	Sterimol/B2: 3.20805	Sterimol/B3: 4.70801
Sterimol/B4: 9.11048	Sterimol/L: 15.224

Surface and Volume Properties
Accessible surface: 595.29	Positive charged surface: 356.556	Negative charged surface: 238.734	Volume: 332.625
Hydrophobic surface: 532.198	Hydrophilic surface: 63.092

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

MMs00640017
CHEMBRIDGE-ZINC00680112