MMsINC Database Search


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MMsINC code: MMs01718927

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1N=C(CC1c1ccccc1O)c1ccccc1

InChI:

InChI=1/C22H17ClN2O2/c23-17-10-6-9-16(13-17)22(27)25-20(18-11-4-5-12-21(18)26)14-19(24-25)15-7-2-1-3-8-15/h1-13,20,26H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.88 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -5.90196	SlogP: 5.1326	Reactive groups: 0

Topological Properties
Globularity: 0.122513	Sterimol/B1: 3.50455	Sterimol/B2: 3.91745	Sterimol/B3: 4.29034
Sterimol/B4: 10.3786	Sterimol/L: 14.2451

Surface and Volume Properties
Accessible surface: 613.47	Positive charged surface: 300.32	Negative charged surface: 313.15	Volume: 348.5
Hydrophobic surface: 537.9	Hydrophilic surface: 75.57

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.