MMsINC Database Search


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MMsINC code: MMs01431006

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C21H17Cl2NO2/c1-14(16-9-12-19(22)20(23)13-16)24-21(25)15-7-10-18(11-8-15)26-17-5-3-2-4-6-17/h2-14H,1H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4197 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.87741	SlogP: 6.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0705989	Sterimol/B1: 2.37139	Sterimol/B2: 3.67544	Sterimol/B3: 4.67034
Sterimol/B4: 8.02323	Sterimol/L: 18.715

Surface and Volume Properties
Accessible surface: 648.38	Positive charged surface: 290.976	Negative charged surface: 357.405	Volume: 352.25
Hydrophobic surface: 595.953	Hydrophilic surface: 52.427

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

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.