MMsINC Database Search


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MMsINC code: MMs01633877

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2c(noc2C)-c2ccccc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H20ClN3O3/c1-14-19(20(24-28-14)15-5-3-2-4-6-15)21(26)23-17-13-16(22)7-8-18(17)25-9-11-27-12-10-25/h2-8,13H,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.858 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.66297	SlogP: 4.39232	Reactive groups: 0

Topological Properties
Globularity: 0.205088	Sterimol/B1: 2.42053	Sterimol/B2: 3.49049	Sterimol/B3: 6.72136
Sterimol/B4: 9.88515	Sterimol/L: 14.946

Surface and Volume Properties
Accessible surface: 628.2	Positive charged surface: 344.631	Negative charged surface: 283.569	Volume: 363.5
Hydrophobic surface: 552.271	Hydrophilic surface: 75.929

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

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.