MMsINC Database Search


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MMsINC code: MMs00752943

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1CNC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-21-15-9-6-13(7-10-15)8-11-17(20)19-12-14-4-2-3-5-16(14)18/h2-7,9-10H,8,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2262 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.02697	SlogP: 3.86397	Reactive groups: 0

Topological Properties
Globularity: 0.0662212	Sterimol/B1: 2.35654	Sterimol/B2: 3.68087	Sterimol/B3: 4.02744
Sterimol/B4: 5.34248	Sterimol/L: 18.35

Surface and Volume Properties
Accessible surface: 577.81	Positive charged surface: 347.089	Negative charged surface: 230.72	Volume: 294.375
Hydrophobic surface: 518.42	Hydrophilic surface: 59.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.