MMsINC Database Search


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MMsINC code: MMs00628857

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H20ClNO/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)14-11-17-9-12-18(20)13-10-17/h2-6,9-15H,7-8H2,1H3,(H,21,22)/b14-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3216 kcal/mol

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

Topological Properties
Globularity: 0.0457065	Sterimol/B1: 2.13416	Sterimol/B2: 2.49394	Sterimol/B3: 4.45398
Sterimol/B4: 8.05184	Sterimol/L: 18.8316

Surface and Volume Properties
Accessible surface: 611.6	Positive charged surface: 314.164	Negative charged surface: 297.436	Volume: 318.875
Hydrophobic surface: 553.06	Hydrophilic surface: 58.54

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.