MMsINC Database Search


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MMsINC code: MMs00997353

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C23H17ClN2O2/c24-19-3-1-2-18(15-19)21-8-9-22(28-21)23(27)26-20-6-4-16(5-7-20)14-17-10-12-25-13-11-17/h1-13,15H,14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4842 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -7.09415	SlogP: 5.83807	Reactive groups: 0

Topological Properties
Globularity: 0.0337614	Sterimol/B1: 2.55013	Sterimol/B2: 3.81082	Sterimol/B3: 4.26933
Sterimol/B4: 7.58431	Sterimol/L: 20.8311

Surface and Volume Properties
Accessible surface: 666.255	Positive charged surface: 372.794	Negative charged surface: 293.462	Volume: 364.25
Hydrophobic surface: 601.07	Hydrophilic surface: 65.185

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.