MMsINC Database Search


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MMsINC code: MMs03063293

Type: Neutral
Formula: C₁₈H₂₆ClN

SMILES:

Clc1ccc(cc1)C1(CCCCC1)C1NCCCCC1

InChI:

InChI=1/C18H26ClN/c19-16-10-8-15(9-11-16)18(12-4-2-5-13-18)17-7-3-1-6-14-20-17/h8-11,17,20H,1-7,12-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.043 kcal/mol

Physical Properties
Molecular Weight: 291.866 g/mol	logS: -4.72422	SlogP: 5.0741	Reactive groups: 0

Topological Properties
Globularity: 0.291702	Sterimol/B1: 3.6932	Sterimol/B2: 4.21385	Sterimol/B3: 5.82373
Sterimol/B4: 7.30897	Sterimol/L: 10.9063

Surface and Volume Properties
Accessible surface: 503.612	Positive charged surface: 325.499	Negative charged surface: 178.113	Volume: 295.5
Hydrophobic surface: 496.435	Hydrophilic surface: 7.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03063294
PUBCHEM-ZINC03735027