MMsINC Database Search


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MMsINC code: MMs02562502

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1cc(Nc2c3cc(Oc4ccccc4)ccc3ncc2C(OCC)=O)ccc1

InChI:

InChI=1/C24H19ClN2O3/c1-2-29-24(28)21-15-26-22-12-11-19(30-18-9-4-3-5-10-18)14-20(22)23(21)27-17-8-6-7-16(25)13-17/h3-15H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.418 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -6.81968	SlogP: 6.6008	Reactive groups: 0

Topological Properties
Globularity: 0.117842	Sterimol/B1: 2.46124	Sterimol/B2: 3.14266	Sterimol/B3: 6.03349
Sterimol/B4: 9.17386	Sterimol/L: 18.2692

Surface and Volume Properties
Accessible surface: 698.301	Positive charged surface: 400.58	Negative charged surface: 295.355	Volume: 389.5
Hydrophobic surface: 617.276	Hydrophilic surface: 81.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.