MMsINC Database Search


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MMsINC code: MMs02983086

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)-c1noc(C)c1C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C21H20Cl2N2O3/c1-12-4-6-14(7-5-12)8-9-24-21(26)18-13(2)28-25-19(18)15-10-16(22)20(27-3)17(23)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4581 kcal/mol

Physical Properties
Molecular Weight: 419.308 g/mol	logS: -6.70818	SlogP: 5.24631	Reactive groups: 0

Topological Properties
Globularity: 0.0326343	Sterimol/B1: 2.94129	Sterimol/B2: 3.82148	Sterimol/B3: 5.16128
Sterimol/B4: 9.09891	Sterimol/L: 18.0402

Surface and Volume Properties
Accessible surface: 680.504	Positive charged surface: 343.632	Negative charged surface: 336.872	Volume: 377.625
Hydrophobic surface: 608.969	Hydrophilic surface: 71.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.