MMsINC Database Search


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MMsINC code: MMs00608149

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1ccccc1\C=C(/C(=O)NC(CC)C)\c1ccccc1

InChI:

InChI=1/C19H20ClNO/c1-3-14(2)21-19(22)17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)20/h4-14H,3H2,1-2H3,(H,21,22)/b17-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.929 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -5.4048	SlogP: 4.7953	Reactive groups: 0

Topological Properties
Globularity: 0.145213	Sterimol/B1: 1.98092	Sterimol/B2: 5.47698	Sterimol/B3: 5.60079
Sterimol/B4: 5.6657	Sterimol/L: 14.7863

Surface and Volume Properties
Accessible surface: 558.779	Positive charged surface: 315.802	Negative charged surface: 242.977	Volume: 312.875
Hydrophobic surface: 491.786	Hydrophilic surface: 66.993

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.