MMsINC Database Search


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MMsINC code: MMs01776141

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O/c1-26-19-9-5-4-8-18(19)24-21-16-6-2-3-7-17(16)23-20(25-21)14-10-12-15(22)13-11-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.61 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -7.53633	SlogP: 5.7024	Reactive groups: 0

Topological Properties
Globularity: 0.0336824	Sterimol/B1: 2.23742	Sterimol/B2: 4.17632	Sterimol/B3: 6.47992
Sterimol/B4: 7.51465	Sterimol/L: 15.0668

Surface and Volume Properties
Accessible surface: 601.088	Positive charged surface: 320.695	Negative charged surface: 270.404	Volume: 337.375
Hydrophobic surface: 555.342	Hydrophilic surface: 45.746

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.