MMsINC Database Search


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MMsINC code: MMs01067493

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cccc(NC(=O)CCCc2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C19H19ClN2O/c1-13-16(20)8-5-10-17(13)22-19(23)11-4-6-14-12-21-18-9-3-2-7-15(14)18/h2-3,5,7-10,12,21H,4,6,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6087 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.68469	SlogP: 5.09109	Reactive groups: 0

Topological Properties
Globularity: 0.0559067	Sterimol/B1: 2.47208	Sterimol/B2: 3.13151	Sterimol/B3: 4.24042
Sterimol/B4: 6.54615	Sterimol/L: 18.3755

Surface and Volume Properties
Accessible surface: 595.418	Positive charged surface: 331.627	Negative charged surface: 259.104	Volume: 318
Hydrophobic surface: 514.975	Hydrophilic surface: 80.443

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.