MMsINC Database Search


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MMsINC code: MMs02251594

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1cc(ccc1)/C(=C\c1ccc(N(C)C)cc1)/C#N

InChI:

InChI=1/C17H15ClN2/c1-20(2)17-8-6-13(7-9-17)10-15(12-19)14-4-3-5-16(18)11-14/h3-11H,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.502 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -4.68082	SlogP: 4.47018	Reactive groups: 0

Topological Properties
Globularity: 0.13559	Sterimol/B1: 2.52794	Sterimol/B2: 3.50537	Sterimol/B3: 6.07253
Sterimol/B4: 6.44639	Sterimol/L: 13.9244

Surface and Volume Properties
Accessible surface: 519.272	Positive charged surface: 304.233	Negative charged surface: 215.039	Volume: 283.25
Hydrophobic surface: 444.194	Hydrophilic surface: 75.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.