MMsINC Database Search


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MMsINC code: MMs00946180

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C24H20ClN3O3/c1-30-17-10-8-16(9-11-17)27-23-19-6-4-3-5-18(19)20(14-26-23)24(29)28-21-13-15(25)7-12-22(21)31-2/h3-14H,1-2H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.767 kcal/mol

Physical Properties
Molecular Weight: 433.895 g/mol	logS: -6.74124	SlogP: 5.9013	Reactive groups: 0

Topological Properties
Globularity: 0.0224462	Sterimol/B1: 2.27383	Sterimol/B2: 3.24097	Sterimol/B3: 3.57325
Sterimol/B4: 11.5695	Sterimol/L: 17.931

Surface and Volume Properties
Accessible surface: 703.183	Positive charged surface: 431.105	Negative charged surface: 261.814	Volume: 397.5
Hydrophobic surface: 641.4	Hydrophilic surface: 61.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.