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MMsINC code: MMs00369410

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccncc1

InChI:

InChI=1/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,16-17H,11-12H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8333 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -3.13498	SlogP: 2.3436	Reactive groups: 0

Topological Properties
Globularity: 0.130884	Sterimol/B1: 2.45572	Sterimol/B2: 2.961	Sterimol/B3: 5.90301
Sterimol/B4: 8.43852	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 632.553	Positive charged surface: 392.696	Negative charged surface: 239.857	Volume: 357.25
Hydrophobic surface: 520.234	Hydrophilic surface: 112.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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