MMsINC Database Search


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MMsINC code: MMs01480509

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccc(N(C)C)cc1)C)=O

InChI:

InChI=1/C18H19ClN2O3/c1-12(24-18(23)15-6-4-5-7-16(15)19)17(22)20-13-8-10-14(11-9-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.533 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.75195	SlogP: 3.59	Reactive groups: 0

Topological Properties
Globularity: 0.0432112	Sterimol/B1: 2.25432	Sterimol/B2: 2.35242	Sterimol/B3: 5.29835
Sterimol/B4: 7.19281	Sterimol/L: 18.8979

Surface and Volume Properties
Accessible surface: 620.521	Positive charged surface: 380.781	Negative charged surface: 239.741	Volume: 323.625
Hydrophobic surface: 540.31	Hydrophilic surface: 80.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.