MMsINC Database Search


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MMsINC code: MMs00984097

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2c(C)c(n(CC)c2C)C(OCC)=O)ccc1C

InChI:

InChI=1/C19H23ClN2O3/c1-6-22-13(5)16(12(4)17(22)19(24)25-7-2)18(23)21-14-9-8-11(3)15(20)10-14/h8-10H,6-7H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9394 kcal/mol

Physical Properties
Molecular Weight: 362.857 g/mol	logS: -4.24979	SlogP: 4.78206	Reactive groups: 0

Topological Properties
Globularity: 0.0443785	Sterimol/B1: 2.21659	Sterimol/B2: 2.61924	Sterimol/B3: 5.33509
Sterimol/B4: 6.67575	Sterimol/L: 19.2659

Surface and Volume Properties
Accessible surface: 632.185	Positive charged surface: 375.759	Negative charged surface: 256.426	Volume: 350.125
Hydrophobic surface: 521.836	Hydrophilic surface: 110.349

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

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Ions/Tautomers related molecules: no related molecules available.