MMsINC Database Search


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MMsINC code: MMs02303770

Type: Tautomer
Formula: C₁₉H₂₂ClN

SMILES:

Clc1ccccc1CC(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H22ClN/c20-18-12-6-5-11-17(18)15-19(16-9-3-1-4-10-16)21-13-7-2-8-14-21/h1,3-6,9-12,19H,2,7-8,13-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8773 kcal/mol

Physical Properties
Molecular Weight: 299.845 g/mol	logS: -4.57414	SlogP: 5.20517	Reactive groups: 0

Topological Properties
Globularity: 0.172746	Sterimol/B1: 3.09627	Sterimol/B2: 3.69037	Sterimol/B3: 4.48793
Sterimol/B4: 7.17794	Sterimol/L: 14.2444

Surface and Volume Properties
Accessible surface: 517.314	Positive charged surface: 317.55	Negative charged surface: 199.764	Volume: 307.5
Hydrophobic surface: 517.314	Hydrophilic surface: 0

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02303769
NCID-ZINC01667636