MMsINC Database Search


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MMsINC code: MMs01278488

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C19H21ClN2O3/c1-3-12(2)13-4-7-15(8-5-13)22-18(23)11-25-19(24)14-6-9-16(20)17(21)10-14/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)=99.8559 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -6.23779	SlogP: 4.2312	Reactive groups: 0

Topological Properties
Globularity: 0.019411	Sterimol/B1: 2.47115	Sterimol/B2: 3.30942	Sterimol/B3: 4.33952
Sterimol/B4: 5.89437	Sterimol/L: 20.7411

Surface and Volume Properties
Accessible surface: 649.171	Positive charged surface: 383.576	Negative charged surface: 265.595	Volume: 340.875
Hydrophobic surface: 472.46	Hydrophilic surface: 176.711

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.