MMsINC Database Search


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MMsINC code: MMs03543879

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C\C=C/c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.46 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.47976	SlogP: 3.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0518879	Sterimol/B1: 3.36983	Sterimol/B2: 3.45008	Sterimol/B3: 3.58018
Sterimol/B4: 6.09293	Sterimol/L: 17.5762

Surface and Volume Properties
Accessible surface: 606.114	Positive charged surface: 345.044	Negative charged surface: 261.07	Volume: 332.5
Hydrophobic surface: 557.702	Hydrophilic surface: 48.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03543880
PUBCHEM-ZINC06103486