MMsINC Database Search


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MMsINC code: MMs02768855

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(cc(OC)c1O)\C=C(\C(=O)N1CCN(CC1)c1ccccc1)/C#N

InChI:

InChI=1/C21H20ClN3O3/c1-28-19-13-15(12-18(22)20(19)26)11-16(14-23)21(27)25-9-7-24(8-10-25)17-5-3-2-4-6-17/h2-6,11-13,26H,7-10H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.617 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -4.61111	SlogP: 3.30998	Reactive groups: 0

Topological Properties
Globularity: 0.0799903	Sterimol/B1: 2.27426	Sterimol/B2: 4.40461	Sterimol/B3: 5.8768
Sterimol/B4: 7.02737	Sterimol/L: 18.5386

Surface and Volume Properties
Accessible surface: 652.935	Positive charged surface: 392.463	Negative charged surface: 260.473	Volume: 364.375
Hydrophobic surface: 509.6	Hydrophilic surface: 143.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.