MMsINC Database Search


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MMsINC code: MMs02300383

Type: Tautomer
Formula: C₁₆H₁₈ClN

SMILES:

Clc1ccccc1C(N(C)C)c1ccccc1C

InChI:

InChI=1/C16H18ClN/c1-12-8-4-5-9-13(12)16(18(2)3)14-10-6-7-11-15(14)17/h4-11,16H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0503 kcal/mol

Physical Properties
Molecular Weight: 259.78 g/mol	logS: -4.23244	SlogP: 4.39492	Reactive groups: 0

Topological Properties
Globularity: 0.382018	Sterimol/B1: 2.61745	Sterimol/B2: 3.84498	Sterimol/B3: 5.17747
Sterimol/B4: 6.64771	Sterimol/L: 11.5643

Surface and Volume Properties
Accessible surface: 466.457	Positive charged surface: 294.889	Negative charged surface: 171.569	Volume: 264.25
Hydrophobic surface: 465.992	Hydrophilic surface: 0.46499999999997

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02300382
NCID-ZINC01664075