MMsINC Database Search


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MMsINC code: MMs00901212

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC(C)c2ccccc2)ccc1F

InChI:

InChI=1/C19H18ClFN2O2/c1-12(13-5-3-2-4-6-13)22-19(25)14-9-18(24)23(11-14)15-7-8-17(21)16(20)10-15/h2-8,10,12,14H,9,11H2,1H3,(H,22,25)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5258 kcal/mol

Physical Properties
Molecular Weight: 360.816 g/mol	logS: -4.56517	SlogP: 3.8049	Reactive groups: 0

Topological Properties
Globularity: 0.112332	Sterimol/B1: 2.0858	Sterimol/B2: 2.4129	Sterimol/B3: 6.04875
Sterimol/B4: 7.61434	Sterimol/L: 17.0779

Surface and Volume Properties
Accessible surface: 605.834	Positive charged surface: 307.332	Negative charged surface: 298.503	Volume: 329
Hydrophobic surface: 525.737	Hydrophilic surface: 80.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.