MMsINC Database Search


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MMsINC code: MMs01970342

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc2N(CC(=O)NC(CCc3ccccc3)C)C(Oc2cc1)=O

InChI:

InChI=1/C19H19ClN2O3/c1-13(7-8-14-5-3-2-4-6-14)21-18(23)12-22-16-11-15(20)9-10-17(16)25-19(22)24/h2-6,9-11,13H,7-8,12H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.695 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -5.32158	SlogP: 3.79627	Reactive groups: 0

Topological Properties
Globularity: 0.0737886	Sterimol/B1: 1.969	Sterimol/B2: 2.76988	Sterimol/B3: 4.85401
Sterimol/B4: 9.60791	Sterimol/L: 17.6745

Surface and Volume Properties
Accessible surface: 617.463	Positive charged surface: 329.787	Negative charged surface: 287.676	Volume: 332.5
Hydrophobic surface: 497.479	Hydrophilic surface: 119.984

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.