MMsINC Database Search


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MMsINC code: MMs00276173

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C)C

InChI:

InChI=1/C20H21ClN2O2/c1-13(2)22-20(25)18(12-15-6-10-17(21)11-7-15)23-19(24)16-8-4-14(3)5-9-16/h4-13H,1-3H3,(H,22,25)(H,23,24)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7616 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.90548	SlogP: 3.94392	Reactive groups: 0

Topological Properties
Globularity: 0.0448821	Sterimol/B1: 3.42893	Sterimol/B2: 3.74277	Sterimol/B3: 4.26287
Sterimol/B4: 6.38599	Sterimol/L: 18.5467

Surface and Volume Properties
Accessible surface: 618.337	Positive charged surface: 333.007	Negative charged surface: 285.33	Volume: 344.125
Hydrophobic surface: 528.412	Hydrophilic surface: 89.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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.