MMsINC Database Search


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MMsINC code: MMs03062166

Type: Neutral
Formula: C₁₈H₂₆ClN

SMILES:

Clc1ccc(cc1)C1(CCCCC1)C1NCCC1CC

InChI:

InChI=1/C18H26ClN/c1-2-14-10-13-20-17(14)18(11-4-3-5-12-18)15-6-8-16(19)9-7-15/h6-9,14,17,20H,2-5,10-13H2,1H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=340.765 kcal/mol

Physical Properties
Molecular Weight: 291.866 g/mol	logS: -5.03767	SlogP: 4.93	Reactive groups: 0

Topological Properties
Globularity: 0.320746	Sterimol/B1: 2.45178	Sterimol/B2: 2.98917	Sterimol/B3: 4.90799
Sterimol/B4: 7.14721	Sterimol/L: 13.1242

Surface and Volume Properties
Accessible surface: 488.542	Positive charged surface: 324.789	Negative charged surface: 163.753	Volume: 294.25
Hydrophobic surface: 458.578	Hydrophilic surface: 29.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.