MMsINC Database Search


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MMsINC code: MMs02492354

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\Nc1ccccc1)/C(=O)Nc1ncccc1

InChI:

InChI=1/C21H16ClN3O2/c22-16-11-9-15(10-12-16)19(26)14-18(24-17-6-2-1-3-7-17)21(27)25-20-8-4-5-13-23-20/h1-14,24H,(H,23,25,27)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.911 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.6358	SlogP: 4.5524	Reactive groups: 1

Topological Properties
Globularity: 0.0573591	Sterimol/B1: 2.72419	Sterimol/B2: 3.05986	Sterimol/B3: 4.49666
Sterimol/B4: 10.016	Sterimol/L: 18.1883

Surface and Volume Properties
Accessible surface: 627.339	Positive charged surface: 321.3	Negative charged surface: 306.039	Volume: 347
Hydrophobic surface: 543.872	Hydrophilic surface: 83.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02492355
NCID-ZINC05734008