MMsINC Database Search


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MMsINC code: MMs00670300

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1ccccc1CNC(=O)c1ccc(cc1)COc1ccccc1Cl

InChI:

InChI=1/C21H17Cl2NO2/c22-18-6-2-1-5-17(18)13-24-21(25)16-11-9-15(10-12-16)14-26-20-8-4-3-7-19(20)23/h1-12H,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7175 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.58577	SlogP: 6.0352	Reactive groups: 0

Topological Properties
Globularity: 0.0507745	Sterimol/B1: 2.409	Sterimol/B2: 3.56043	Sterimol/B3: 5.75578
Sterimol/B4: 6.13284	Sterimol/L: 19.5491

Surface and Volume Properties
Accessible surface: 661.776	Positive charged surface: 305.569	Negative charged surface: 356.206	Volume: 352.375
Hydrophobic surface: 613.41	Hydrophilic surface: 48.366

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.