MMsINC Database Search


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MMsINC code: MMs02116908

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1\C=N\OCc1cc(ccc1)C

InChI:

InChI=1/C23H20ClN3O/c1-16-4-3-5-18(12-16)15-28-25-14-21-23(19-6-8-20(24)9-7-19)26-22-13-17(2)10-11-27(21)22/h3-14H,15H2,1-2H3/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5404 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.70399	SlogP: 6.21662	Reactive groups: 0

Topological Properties
Globularity: 0.0613697	Sterimol/B1: 2.22922	Sterimol/B2: 3.04062	Sterimol/B3: 6.02684
Sterimol/B4: 9.83141	Sterimol/L: 18.227

Surface and Volume Properties
Accessible surface: 681.144	Positive charged surface: 363.417	Negative charged surface: 317.727	Volume: 378
Hydrophobic surface: 630.227	Hydrophilic surface: 50.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.