MMsINC Database Search


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MMsINC code: MMs01879297

Type: Neutral
Formula: C₂₄H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1

InChI:

InChI=1/C24H17ClN2O/c25-15-11-9-14(10-12-15)19-13-27-23(16-5-1-2-6-17(16)24(27)28)22-21(19)18-7-3-4-8-20(18)26-22/h1-12,19,23,26H,13H2/t19-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8086 kcal/mol

Physical Properties
Molecular Weight: 384.866 g/mol	logS: -6.31876	SlogP: 5.6075	Reactive groups: 0

Topological Properties
Globularity: 0.0982272	Sterimol/B1: 2.66671	Sterimol/B2: 3.50372	Sterimol/B3: 4.97558
Sterimol/B4: 8.32126	Sterimol/L: 16.8604

Surface and Volume Properties
Accessible surface: 599.909	Positive charged surface: 298.866	Negative charged surface: 297.457	Volume: 357.5
Hydrophobic surface: 543.363	Hydrophilic surface: 56.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.