MMsINC Database Search


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MMsINC code: MMs00632218

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(n(c1C)-c1ncccc1)C)/C#N

InChI:

InChI=1/C20H16ClN3/c1-14-11-17(15(2)24(14)20-5-3-4-10-23-20)12-18(13-22)16-6-8-19(21)9-7-16/h3-12H,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.676 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -4.5944	SlogP: 5.20672	Reactive groups: 0

Topological Properties
Globularity: 0.0852867	Sterimol/B1: 2.38964	Sterimol/B2: 3.54693	Sterimol/B3: 4.82141
Sterimol/B4: 8.00169	Sterimol/L: 14.4943

Surface and Volume Properties
Accessible surface: 575.792	Positive charged surface: 298.468	Negative charged surface: 277.323	Volume: 326.625
Hydrophobic surface: 484.117	Hydrophilic surface: 91.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.