MMsINC Database Search


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MMsINC code: MMs00362142

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(OC(=O)c2c1cccc2)NCc1cccnc1

InChI:

InChI=1/C20H15ClN2O2/c21-16-9-7-15(8-10-16)20(23-13-14-4-3-11-22-12-14)18-6-2-1-5-17(18)19(24)25-20/h1-12,23H,13H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3626 kcal/mol

Physical Properties
Molecular Weight: 350.805 g/mol	logS: -4.72386	SlogP: 4.4742	Reactive groups: 0

Topological Properties
Globularity: 0.234659	Sterimol/B1: 2.4934	Sterimol/B2: 3.43484	Sterimol/B3: 5.94486
Sterimol/B4: 9.87919	Sterimol/L: 14.8696

Surface and Volume Properties
Accessible surface: 575.278	Positive charged surface: 297.724	Negative charged surface: 277.555	Volume: 323.5
Hydrophobic surface: 490.516	Hydrophilic surface: 84.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.