MMsINC Database Search


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MMsINC code: MMs00146819

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C20H17ClN2O2/c1-13-18(19(22-25-13)15-9-3-4-10-16(15)21)20(24)23-12-6-8-14-7-2-5-11-17(14)23/h2-5,7,9-11H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.287 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.72373	SlogP: 4.89639	Reactive groups: 0

Topological Properties
Globularity: 0.318757	Sterimol/B1: 2.38615	Sterimol/B2: 4.23585	Sterimol/B3: 4.829
Sterimol/B4: 9.87276	Sterimol/L: 13.0541

Surface and Volume Properties
Accessible surface: 558.199	Positive charged surface: 283.799	Negative charged surface: 274.399	Volume: 324.125
Hydrophobic surface: 525.968	Hydrophilic surface: 32.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.