MMsINC Database Search


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MMsINC code: MMs01353276

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1ccccc1C(CC)C)=O

InChI:

InChI=1/C19H21ClN2O3/c1-3-12(2)14-6-4-5-7-17(14)22-18(23)11-25-19(24)13-8-9-15(20)16(21)10-13/h4-10,12H,3,11,21H2,1-2H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.311 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.92434	SlogP: 4.2312	Reactive groups: 0

Topological Properties
Globularity: 0.032431	Sterimol/B1: 1.98528	Sterimol/B2: 2.43111	Sterimol/B3: 4.94089
Sterimol/B4: 8.63567	Sterimol/L: 18.2113

Surface and Volume Properties
Accessible surface: 634.438	Positive charged surface: 366.697	Negative charged surface: 267.742	Volume: 339.25
Hydrophobic surface: 466.233	Hydrophilic surface: 168.205

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