MMsINC Database Search


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MMsINC code: MMs02769547

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(n1cc(nc1)-c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H18ClN3O/c24-19-13-11-18(12-14-19)22(23(28)26-20-9-5-2-6-10-20)27-15-21(25-16-27)17-7-3-1-4-8-17/h1-16,22H,(H,26,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.673 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.77691	SlogP: 5.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0901756	Sterimol/B1: 3.60716	Sterimol/B2: 4.08237	Sterimol/B3: 4.86862
Sterimol/B4: 9.42249	Sterimol/L: 18.0027

Surface and Volume Properties
Accessible surface: 667.784	Positive charged surface: 333.076	Negative charged surface: 334.708	Volume: 368.25
Hydrophobic surface: 616.151	Hydrophilic surface: 51.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.