MMsINC Database Search


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MMsINC code: MMs02726919

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H17ClN2O2/c1-14(21(26)24-19-11-10-18(22)13-23-19)16-8-5-9-17(12-16)20(25)15-6-3-2-4-7-15/h2-14H,1H3,(H,23,24,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.703 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -5.47833	SlogP: 4.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0647452	Sterimol/B1: 2.18886	Sterimol/B2: 3.86415	Sterimol/B3: 4.68455
Sterimol/B4: 7.57709	Sterimol/L: 19.9712

Surface and Volume Properties
Accessible surface: 625.044	Positive charged surface: 332.081	Negative charged surface: 292.963	Volume: 342.25
Hydrophobic surface: 525.035	Hydrophilic surface: 100.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.