MMsINC Database Search


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MMsINC code: MMs00537646

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1ccccc1\C=N\c1cc2nc(oc2cc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H21ClN2O/c1-24(2,3)18-10-8-16(9-11-18)23-27-21-14-19(12-13-22(21)28-23)26-15-17-6-4-5-7-20(17)25/h4-15H,1-3H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.961 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -9.37916	SlogP: 7.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0191851	Sterimol/B1: 2.40005	Sterimol/B2: 4.37648	Sterimol/B3: 4.55989
Sterimol/B4: 4.83443	Sterimol/L: 22.0694

Surface and Volume Properties
Accessible surface: 673.603	Positive charged surface: 381.446	Negative charged surface: 292.157	Volume: 381.875
Hydrophobic surface: 569.346	Hydrophilic surface: 104.257

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.