MMsINC Database Search


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MMsINC code: MMs00414764

Type: Neutral
Formula: C₂₁H₂₂Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1CN1c2cc(ccc2OC(C)(C)C1=O)C(=O)NC(C)C

InChI:

InChI=1/C21H22Cl2N2O3/c1-12(2)24-19(26)13-8-9-18-17(10-13)25(20(27)21(3,4)28-18)11-14-15(22)6-5-7-16(14)23/h5-10,12H,11H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.64 kcal/mol

Physical Properties
Molecular Weight: 421.324 g/mol	logS: -6.37165	SlogP: 5.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0938798	Sterimol/B1: 2.43589	Sterimol/B2: 5.09193	Sterimol/B3: 5.88029
Sterimol/B4: 6.29002	Sterimol/L: 15.8764

Surface and Volume Properties
Accessible surface: 633.763	Positive charged surface: 359.134	Negative charged surface: 274.629	Volume: 375.5
Hydrophobic surface: 502.437	Hydrophilic surface: 131.326

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.