MMsINC Database Search


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MMsINC code: MMs02011138

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18ClN3O2/c21-16-6-2-4-8-18(16)23-9-11-24(12-10-23)20(26)19(25)15-13-22-17-7-3-1-5-14(15)17/h1-8,13,22H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.859 kcal/mol

Physical Properties
Molecular Weight: 367.836 g/mol	logS: -4.65115	SlogP: 3.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0635521	Sterimol/B1: 2.478	Sterimol/B2: 4.05871	Sterimol/B3: 4.80134
Sterimol/B4: 6.69499	Sterimol/L: 18.2336

Surface and Volume Properties
Accessible surface: 598.28	Positive charged surface: 340.652	Negative charged surface: 252.261	Volume: 337.25
Hydrophobic surface: 495.371	Hydrophilic surface: 102.909

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.