MMsINC Database Search


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MMsINC code: MMs03884565

Type: Neutral
Formula: C₁₆H₁₈ClN

SMILES:

Clc1cc(ccc1)CNc1c(cccc1C)CC

InChI:

InChI=1/C16H18ClN/c1-3-14-8-4-6-12(2)16(14)18-11-13-7-5-9-15(17)10-13/h4-10,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5141 kcal/mol

Physical Properties
Molecular Weight: 259.78 g/mol	logS: -4.51969	SlogP: 5.08929	Reactive groups: 0

Topological Properties
Globularity: 0.0717703	Sterimol/B1: 2.1415	Sterimol/B2: 2.44889	Sterimol/B3: 4.23545
Sterimol/B4: 7.89736	Sterimol/L: 14.065

Surface and Volume Properties
Accessible surface: 500.189	Positive charged surface: 262.73	Negative charged surface: 237.459	Volume: 268.375
Hydrophobic surface: 464.717	Hydrophilic surface: 35.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.