MMsINC Database Search


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MMsINC code: MMs00856560

Type: Neutral
Formula: C₂₄H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccccc1

InChI:

InChI=1/C24H19ClN2O/c25-18-12-10-17(11-13-18)24(28)27-15-14-20-19-8-4-5-9-21(19)26-22(20)23(27)16-6-2-1-3-7-16/h1-13,23,26H,14-15H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.434 kcal/mol

Physical Properties
Molecular Weight: 386.882 g/mol	logS: -6.3218	SlogP: 5.70467	Reactive groups: 0

Topological Properties
Globularity: 0.28519	Sterimol/B1: 2.5371	Sterimol/B2: 4.24929	Sterimol/B3: 5.66866
Sterimol/B4: 9.26015	Sterimol/L: 15.8461

Surface and Volume Properties
Accessible surface: 618.067	Positive charged surface: 306.933	Negative charged surface: 304.817	Volume: 363.75
Hydrophobic surface: 571.353	Hydrophilic surface: 46.714

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

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.