MMsINC Database Search


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MMsINC code: MMs01643797

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)\C=C\c2ncccc2)cc1

InChI:

InChI=1/C21H17ClN2O2/c22-17-8-11-20(12-9-17)26-15-21(25)24-19-6-3-4-16(14-19)7-10-18-5-1-2-13-23-18/h1-14H,15H2,(H,24,25)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.916 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -5.30804	SlogP: 4.9229	Reactive groups: 0

Topological Properties
Globularity: 0.00935469	Sterimol/B1: 2.69628	Sterimol/B2: 2.82271	Sterimol/B3: 3.81147
Sterimol/B4: 7.8758	Sterimol/L: 21.5955

Surface and Volume Properties
Accessible surface: 662.224	Positive charged surface: 347.085	Negative charged surface: 315.139	Volume: 345
Hydrophobic surface: 594.49	Hydrophilic surface: 67.734

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

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Ions/Tautomers related molecules: no related molecules available.