MMsINC Database Search


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MMsINC code: MMs01144910

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3778 kcal/mol

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

Topological Properties
Globularity: 0.101113	Sterimol/B1: 2.4623	Sterimol/B2: 2.49148	Sterimol/B3: 5.58854
Sterimol/B4: 10.4055	Sterimol/L: 14.9192

Surface and Volume Properties
Accessible surface: 620.234	Positive charged surface: 336.023	Negative charged surface: 284.211	Volume: 343.25
Hydrophobic surface: 543.197	Hydrophilic surface: 77.037

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.