MMsINC Database Search


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MMsINC code: MMs01519507

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NCc2ccccc2)C1=O)C

InChI:

InChI=1/C19H18ClN3O3/c1-19(14-9-5-6-10-15(14)20)17(25)23(18(26)22-19)12-16(24)21-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,24)(H,22,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5941 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -4.80436	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0621217	Sterimol/B1: 2.01132	Sterimol/B2: 4.45593	Sterimol/B3: 4.72447
Sterimol/B4: 5.78389	Sterimol/L: 18.8601

Surface and Volume Properties
Accessible surface: 610.673	Positive charged surface: 331.856	Negative charged surface: 278.817	Volume: 335.5
Hydrophobic surface: 468.435	Hydrophilic surface: 142.238

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.