MMsINC Database Search


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MMsINC code: MMs03209962

Type: Neutral
Formula: C₁₈H₂₃N

SMILES:

n1(c2c(cccc2)cc1)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C18H23N/c1-15(2)7-6-8-16(3)11-13-19-14-12-17-9-4-5-10-18(17)19/h4-5,7,9-12,14H,6,8,13H2,1-3H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1775 kcal/mol

Physical Properties
Molecular Weight: 253.389 g/mol	logS: -4.57968	SlogP: 5.6004	Reactive groups: 0

Topological Properties
Globularity: 0.126264	Sterimol/B1: 2.4996	Sterimol/B2: 3.75809	Sterimol/B3: 4.94365
Sterimol/B4: 7.448	Sterimol/L: 14.9029

Surface and Volume Properties
Accessible surface: 545.394	Positive charged surface: 339.534	Negative charged surface: 200.457	Volume: 289.875
Hydrophobic surface: 501.247	Hydrophilic surface: 44.147

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

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: no related molecules available.