MMsINC Database Search


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MMsINC code: MMs02698471

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccccc1/C(=C/c1ccc(N(CC)CC)cc1OC)/C#N

InChI:

InChI=1/C20H21ClN2O/c1-4-23(5-2)17-11-10-15(20(13-17)24-3)12-16(14-22)18-8-6-7-9-19(18)21/h6-13H,4-5H2,1-3H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.988 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.38562	SlogP: 5.25898	Reactive groups: 0

Topological Properties
Globularity: 0.0536105	Sterimol/B1: 2.49454	Sterimol/B2: 2.95463	Sterimol/B3: 4.44726
Sterimol/B4: 8.49623	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 604.85	Positive charged surface: 372.386	Negative charged surface: 232.464	Volume: 342.875
Hydrophobic surface: 491.948	Hydrophilic surface: 112.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.