MMsINC Database Search


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MMsINC code: MMs00658773

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cc(cc3C)C)-c2ncccc2)ccc1

InChI:

InChI=1/C23H18ClN3O/c1-14-10-15(2)22-18(11-14)19(13-21(27-22)20-8-3-4-9-25-20)23(28)26-17-7-5-6-16(24)12-17/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.014 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.41793	SlogP: 5.81934	Reactive groups: 0

Topological Properties
Globularity: 0.0213209	Sterimol/B1: 2.26462	Sterimol/B2: 2.73861	Sterimol/B3: 3.69922
Sterimol/B4: 11.9799	Sterimol/L: 16.4889

Surface and Volume Properties
Accessible surface: 649.61	Positive charged surface: 351.086	Negative charged surface: 293.866	Volume: 366.125
Hydrophobic surface: 592.223	Hydrophilic surface: 57.387

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

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Ions/Tautomers related molecules: no related molecules available.