MMsINC Database Search


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MMsINC code: MMs00605729

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)ccc1C

InChI:

InChI=1/C19H17ClN2O2/c1-12-7-8-14(9-17(12)20)21-19(24)10-22-13(2)16(11-23)15-5-3-4-6-18(15)22/h3-9,11H,10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7202 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.77948	SlogP: 4.62914	Reactive groups: 1

Topological Properties
Globularity: 0.101141	Sterimol/B1: 2.71241	Sterimol/B2: 4.47159	Sterimol/B3: 5.20071
Sterimol/B4: 5.92438	Sterimol/L: 15.763

Surface and Volume Properties
Accessible surface: 585.792	Positive charged surface: 310.616	Negative charged surface: 269.784	Volume: 318.125
Hydrophobic surface: 493.365	Hydrophilic surface: 92.427

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: no related molecules available.