MMsINC Database Search


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MMsINC code: MMs02214178

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1ccc(cc1)/C(=C/c1ccc(N(C)C)cc1)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8201 kcal/mol

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

Topological Properties
Globularity: 0.0243866	Sterimol/B1: 2.55385	Sterimol/B2: 2.80494	Sterimol/B3: 3.75878
Sterimol/B4: 5.48733	Sterimol/L: 17.6584

Surface and Volume Properties
Accessible surface: 534.303	Positive charged surface: 299.978	Negative charged surface: 234.325	Volume: 281
Hydrophobic surface: 478.326	Hydrophilic surface: 55.977

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.