MMsINC Database Search


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MMsINC code: MMs00867802

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1-c1nc(Nc2ccc(OCC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3O/c1-2-27-16-13-11-15(12-14-16)24-22-18-8-4-6-10-20(18)25-21(26-22)17-7-3-5-9-19(17)23/h3-14H,2H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.489 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -7.86354	SlogP: 6.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0244414	Sterimol/B1: 2.70567	Sterimol/B2: 3.71709	Sterimol/B3: 5.2724
Sterimol/B4: 7.68229	Sterimol/L: 17.0342

Surface and Volume Properties
Accessible surface: 622.182	Positive charged surface: 351.129	Negative charged surface: 261.233	Volume: 355.375
Hydrophobic surface: 551.775	Hydrophilic surface: 70.407

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.