MMsINC Database Search


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MMsINC code: MMs01042007

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc([nH]c1C)-c1ccc(F)cc1

InChI:

InChI=1/C19H16ClFN2O/c1-12-17(10-18(23-12)14-4-8-16(21)9-5-14)19(24)22-11-13-2-6-15(20)7-3-13/h2-10,23H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.905 kcal/mol

Physical Properties
Molecular Weight: 342.801 g/mol	logS: -5.47997	SlogP: 4.97902	Reactive groups: 0

Topological Properties
Globularity: 0.0445259	Sterimol/B1: 1.969	Sterimol/B2: 3.61496	Sterimol/B3: 3.62161
Sterimol/B4: 9.5754	Sterimol/L: 16.8762

Surface and Volume Properties
Accessible surface: 604.775	Positive charged surface: 286.788	Negative charged surface: 317.988	Volume: 318
Hydrophobic surface: 532.647	Hydrophilic surface: 72.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.