MMsINC Database Search


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MMsINC code: MMs01833308

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(OC)=O)c2NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-14(12-7-5-4-6-8-12)19(24)23-17-15-11-13(21)9-10-16(15)22-18(17)20(25)26-2/h4-11,14,22H,3H2,1-2H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8668 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.69217	SlogP: 4.7402	Reactive groups: 0

Topological Properties
Globularity: 0.135812	Sterimol/B1: 2.5551	Sterimol/B2: 2.91042	Sterimol/B3: 6.44248
Sterimol/B4: 9.13089	Sterimol/L: 15.5065

Surface and Volume Properties
Accessible surface: 617.094	Positive charged surface: 353.798	Negative charged surface: 257.323	Volume: 342.875
Hydrophobic surface: 520.673	Hydrophilic surface: 96.421

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.