MMsINC Database Search


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MMsINC code: MMs00853491

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1OC

InChI:

InChI=1/C20H15ClN2O/c1-24-19-11-10-13(12-16(19)21)22-20-14-6-2-4-8-17(14)23-18-9-5-3-7-15(18)20/h2-12H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.668 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -6.22509	SlogP: 5.7936	Reactive groups: 0

Topological Properties
Globularity: 0.11274	Sterimol/B1: 4.50562	Sterimol/B2: 4.60696	Sterimol/B3: 5.9185
Sterimol/B4: 6.20507	Sterimol/L: 14.5723

Surface and Volume Properties
Accessible surface: 563.061	Positive charged surface: 313.55	Negative charged surface: 243.781	Volume: 313.5
Hydrophobic surface: 517.146	Hydrophilic surface: 45.915

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.