MMsINC Database Search


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MMsINC code: MMs03062169

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)=145.273 kcal/mol

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

Topological Properties
Globularity: 0.413034	Sterimol/B1: 2.30469	Sterimol/B2: 2.45461	Sterimol/B3: 6.10478
Sterimol/B4: 9.39224	Sterimol/L: 12.0695

Surface and Volume Properties
Accessible surface: 504.575	Positive charged surface: 317.099	Negative charged surface: 187.476	Volume: 299.25
Hydrophobic surface: 470.9	Hydrophilic surface: 33.675

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

MMs03062170
PUBCHEM-ZINC03733404