MMsINC Database Search


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MMsINC code: MMs03903857

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C20H15ClN2O/c21-17-10-8-16(9-11-17)20(24)23-19-6-3-4-15(14-19)7-12-18-5-1-2-13-22-18/h1-14H,(H,23,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4134 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -5.23122	SlogP: 5.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0103385	Sterimol/B1: 2.74365	Sterimol/B2: 2.83417	Sterimol/B3: 4.24818
Sterimol/B4: 6.75634	Sterimol/L: 19.9798

Surface and Volume Properties
Accessible surface: 607.753	Positive charged surface: 300.196	Negative charged surface: 307.557	Volume: 317.625
Hydrophobic surface: 556.4	Hydrophilic surface: 51.353

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.