MMsINC Database Search


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MMsINC code: MMs01414337

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)Nc1ccc(Oc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H15ClN2O2/c1-13-3-2-4-17(11-13)24-16-8-6-15(7-9-16)22-20-23-18-12-14(21)5-10-19(18)25-20/h2-12H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1282 kcal/mol

Physical Properties
Molecular Weight: 350.805 g/mol	logS: -7.22787	SlogP: 6.32552	Reactive groups: 0

Topological Properties
Globularity: 0.0412103	Sterimol/B1: 3.05882	Sterimol/B2: 3.40821	Sterimol/B3: 4.70459
Sterimol/B4: 6.03943	Sterimol/L: 20.4269

Surface and Volume Properties
Accessible surface: 613.239	Positive charged surface: 322.549	Negative charged surface: 290.69	Volume: 322.875
Hydrophobic surface: 546.895	Hydrophilic surface: 66.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.