MMsINC Database Search


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MMsINC code: MMs01144909

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(CC)C)-c1ccccc1

InChI:

InChI=1/C20H20ClN3O/c1-3-14(2)22-20(25)19-13-17(15-9-5-4-6-10-15)23-24(19)18-12-8-7-11-16(18)21/h4-14H,3H2,1-2H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1509 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.8235	SlogP: 4.721	Reactive groups: 0

Topological Properties
Globularity: 0.0942209	Sterimol/B1: 2.09309	Sterimol/B2: 2.48957	Sterimol/B3: 5.55822
Sterimol/B4: 10.5398	Sterimol/L: 15.0319

Surface and Volume Properties
Accessible surface: 621.669	Positive charged surface: 338.092	Negative charged surface: 283.577	Volume: 344.375
Hydrophobic surface: 546.401	Hydrophilic surface: 75.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.