MMsINC Database Search


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MMsINC code: MMs02354130

Type: Neutral
Formula: C₁₈H₂₈N+

SMILES:

[NH3+]C(Cc1ccccc1)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C18H27N/c1-15(2)8-7-9-16(3)12-13-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12,18H,7,9,13-14,19H2,1-3H3/p+1/b16-12+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1356 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -4.29314	SlogP: 3.92237	Reactive groups: 0

Topological Properties
Globularity: 0.0952178	Sterimol/B1: 2.41645	Sterimol/B2: 3.49298	Sterimol/B3: 5.04154
Sterimol/B4: 7.07642	Sterimol/L: 16.8086

Surface and Volume Properties
Accessible surface: 580.671	Positive charged surface: 403.214	Negative charged surface: 177.457	Volume: 311.75
Hydrophobic surface: 516.777	Hydrophilic surface: 63.894

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

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Ions/Tautomers related molecules

MMs02354131
NCID-ZINC01731220