MMsINC Database Search


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MMsINC code: MMs00608122

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H20ClNO/c1-15(11-12-16-7-3-2-4-8-16)21-19(22)14-13-17-9-5-6-10-18(17)20/h2-10,13-15H,11-12H2,1H3,(H,21,22)/b14-13+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3042 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -5.12947	SlogP: 4.49067	Reactive groups: 0

Topological Properties
Globularity: 0.0476061	Sterimol/B1: 2.14598	Sterimol/B2: 2.48952	Sterimol/B3: 5.19257
Sterimol/B4: 8.00624	Sterimol/L: 17.9865

Surface and Volume Properties
Accessible surface: 604.184	Positive charged surface: 312.729	Negative charged surface: 291.455	Volume: 317.625
Hydrophobic surface: 545.489	Hydrophilic surface: 58.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.