MMsINC Database Search


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MMsINC code: MMs02301418

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1cc(ccc1N(C)C)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H18ClNO/c1-18(2)16-9-6-13(11-15(16)17)10-12-4-7-14(19-3)8-5-12/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.451 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -4.21334	SlogP: 4.00537	Reactive groups: 0

Topological Properties
Globularity: 0.106702	Sterimol/B1: 2.11568	Sterimol/B2: 3.5914	Sterimol/B3: 4.66585
Sterimol/B4: 6.44491	Sterimol/L: 15.5895

Surface and Volume Properties
Accessible surface: 524.16	Positive charged surface: 359.517	Negative charged surface: 164.643	Volume: 276
Hydrophobic surface: 513.284	Hydrophilic surface: 10.876

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.