MMsINC Database Search


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MMsINC code: MMs00968616

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₂

SMILES:

Clc1cc(F)ccc1CNC(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C19H18ClFN2O2/c20-17-9-16(21)7-6-14(17)10-22-18(24)12-23-11-15(8-19(23)25)13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2775 kcal/mol

Physical Properties
Molecular Weight: 360.816 g/mol	logS: -4.36155	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0590998	Sterimol/B1: 2.25215	Sterimol/B2: 3.08869	Sterimol/B3: 4.20264
Sterimol/B4: 6.79184	Sterimol/L: 19.093

Surface and Volume Properties
Accessible surface: 614.218	Positive charged surface: 326.661	Negative charged surface: 287.556	Volume: 328.125
Hydrophobic surface: 527.922	Hydrophilic surface: 86.296

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