MMsINC Database Search


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MMsINC code: MMs02354128

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0073 kcal/mol

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

Topological Properties
Globularity: 0.0720764	Sterimol/B1: 2.54504	Sterimol/B2: 3.6072	Sterimol/B3: 3.91226
Sterimol/B4: 7.6485	Sterimol/L: 16.7317

Surface and Volume Properties
Accessible surface: 576.634	Positive charged surface: 399.806	Negative charged surface: 176.828	Volume: 311.125
Hydrophobic surface: 520.439	Hydrophilic surface: 56.195

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

MMs02354129
NCID-ZINC01731218