MMsINC Database Search


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MMsINC code: MMs00908134

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)C1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20ClN3O2/c21-16-6-2-1-5-15(16)13-22-19(25)14-9-11-24(12-10-14)20-23-17-7-3-4-8-18(17)26-20/h1-8,14H,9-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0141 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.52766	SlogP: 4.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0419409	Sterimol/B1: 2.5007	Sterimol/B2: 2.94968	Sterimol/B3: 4.82284
Sterimol/B4: 6.49167	Sterimol/L: 19.5998

Surface and Volume Properties
Accessible surface: 637.783	Positive charged surface: 382.299	Negative charged surface: 255.485	Volume: 344
Hydrophobic surface: 550.096	Hydrophilic surface: 87.687

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.