MMsINC Database Search


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MMsINC code: MMs00481172

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(NC(=O)c2ccc(OC)cc2)C(C)C)ccc1OC

InChI:

InChI=1/C20H23ClN2O4/c1-12(2)18(23-19(24)13-5-8-15(26-3)9-6-13)20(25)22-14-7-10-17(27-4)16(21)11-14/h5-12,18H,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.25 kcal/mol

Physical Properties
Molecular Weight: 390.867 g/mol	logS: -5.09324	SlogP: 3.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0490695	Sterimol/B1: 2.25139	Sterimol/B2: 3.88429	Sterimol/B3: 3.9044
Sterimol/B4: 9.27357	Sterimol/L: 19.9234

Surface and Volume Properties
Accessible surface: 669.594	Positive charged surface: 422.93	Negative charged surface: 246.663	Volume: 363.625
Hydrophobic surface: 564.295	Hydrophilic surface: 105.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.