MMsINC Database Search


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MMsINC code: MMs00456422

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(NC(=O)c2ccccc2OCC)C(C)C)ccc1

InChI:

InChI=1/C20H23ClN2O3/c1-4-26-17-11-6-5-10-16(17)19(24)23-18(13(2)3)20(25)22-15-9-7-8-14(21)12-15/h5-13,18H,4H2,1-3H3,(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)=105.906 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -5.37007	SlogP: 4.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0891173	Sterimol/B1: 2.37753	Sterimol/B2: 2.48465	Sterimol/B3: 6.4961
Sterimol/B4: 7.8143	Sterimol/L: 17.7628

Surface and Volume Properties
Accessible surface: 651.818	Positive charged surface: 374.715	Negative charged surface: 277.103	Volume: 356.375
Hydrophobic surface: 546.296	Hydrophilic surface: 105.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.