MMsINC Database Search


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MMsINC code: MMs01161227

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C20H20ClN3O/c1-14(2)13-22-20(25)19-12-18(15-6-4-3-5-7-15)23-24(19)17-10-8-16(21)9-11-17/h3-12,14H,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4637 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.69806	SlogP: 4.5785	Reactive groups: 0

Topological Properties
Globularity: 0.041949	Sterimol/B1: 2.55448	Sterimol/B2: 3.81177	Sterimol/B3: 4.53838
Sterimol/B4: 10.7945	Sterimol/L: 15.9397

Surface and Volume Properties
Accessible surface: 634.276	Positive charged surface: 338.444	Negative charged surface: 295.832	Volume: 342.5
Hydrophobic surface: 551.439	Hydrophilic surface: 82.837

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.