MMsINC Database Search


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MMsINC code: MMs01674426

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C19H21ClN2O3/c1-13(16-5-3-4-6-17(16)25-2)22-18(23)11-12-21-19(24)14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9492 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.46528	SlogP: 3.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0332486	Sterimol/B1: 2.14405	Sterimol/B2: 3.38697	Sterimol/B3: 5.6938
Sterimol/B4: 6.20907	Sterimol/L: 20.6347

Surface and Volume Properties
Accessible surface: 653.776	Positive charged surface: 381.474	Negative charged surface: 272.302	Volume: 342
Hydrophobic surface: 555.336	Hydrophilic surface: 98.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.