MMsINC Database Search


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MMsINC code: MMs00433271

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N(CC)CC

InChI:

InChI=1/C20H21ClN2O2/c1-3-23(4-2)20(25)18(14-15-10-12-17(21)13-11-15)22-19(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.879 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.32557	SlogP: 3.9793	Reactive groups: 0

Topological Properties
Globularity: 0.11497	Sterimol/B1: 2.41236	Sterimol/B2: 4.40968	Sterimol/B3: 5.4129
Sterimol/B4: 6.05724	Sterimol/L: 17.7429

Surface and Volume Properties
Accessible surface: 587.105	Positive charged surface: 315.725	Negative charged surface: 271.38	Volume: 343.75
Hydrophobic surface: 512.319	Hydrophilic surface: 74.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.