MMsINC Database Search


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MMsINC code: MMs01559774

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1cc(NC(=O)Cn2c3c(nc2\C=C\c2ccccc2)cccc3)ccc1

InChI:

InChI=1/C23H18ClN3O/c24-18-9-6-10-19(15-18)25-23(28)16-27-21-12-5-4-11-20(21)26-22(27)14-13-17-7-2-1-3-8-17/h1-15H,16H2,(H,25,28)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9267 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.50841	SlogP: 5.7652	Reactive groups: 0

Topological Properties
Globularity: 0.102599	Sterimol/B1: 3.77395	Sterimol/B2: 4.09395	Sterimol/B3: 5.99454
Sterimol/B4: 10.2543	Sterimol/L: 14.8565

Surface and Volume Properties
Accessible surface: 679.091	Positive charged surface: 333.812	Negative charged surface: 345.279	Volume: 371
Hydrophobic surface: 627.693	Hydrophilic surface: 51.398

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.