MMsINC Database Search


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MMsINC code: MMs01150898

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5542 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -6.09565	SlogP: 4.63932	Reactive groups: 0

Topological Properties
Globularity: 0.069476	Sterimol/B1: 2.1388	Sterimol/B2: 2.51796	Sterimol/B3: 4.28898
Sterimol/B4: 11.8023	Sterimol/L: 14.9187

Surface and Volume Properties
Accessible surface: 621.149	Positive charged surface: 344.801	Negative charged surface: 276.347	Volume: 341.875
Hydrophobic surface: 538.129	Hydrophilic surface: 83.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.