MMsINC Database Search


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MMsINC code: MMs02741494

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)C)c2ccc(OCC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H19ClN2O3/c1-3-26-14-8-6-13(7-9-14)18(23-12(2)24)16-11-17(21)15-5-4-10-22-19(15)20(16)25/h4-11,18,25H,3H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3599 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.64474	SlogP: 4.3135	Reactive groups: 0

Topological Properties
Globularity: 0.159987	Sterimol/B1: 3.76227	Sterimol/B2: 4.8035	Sterimol/B3: 4.89207
Sterimol/B4: 8.89853	Sterimol/L: 15.7947

Surface and Volume Properties
Accessible surface: 622.445	Positive charged surface: 367.725	Negative charged surface: 248.963	Volume: 340.125
Hydrophobic surface: 501.393	Hydrophilic surface: 121.052

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.