MMsINC Database Search


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MMsINC code: MMs01259549

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C18H19ClN2O3/c19-13-7-5-12(6-8-13)9-10-20-16(22)11-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-2,5-8,14-15H,3-4,9-11H2,(H,20,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0544 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -2.86096	SlogP: 1.94987	Reactive groups: 0

Topological Properties
Globularity: 0.0482537	Sterimol/B1: 2.91526	Sterimol/B2: 3.09685	Sterimol/B3: 4.10459
Sterimol/B4: 5.05351	Sterimol/L: 19.4881

Surface and Volume Properties
Accessible surface: 598.086	Positive charged surface: 337.596	Negative charged surface: 260.49	Volume: 317.375
Hydrophobic surface: 458.558	Hydrophilic surface: 139.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.