MMsINC Database Search


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MMsINC code: MMs03231667

Type: Neutral
Formula: C₂₀H₂₃N

SMILES:

N1(c2c(cccc2)C(CC1c1ccccc1)(C(C)=C)C)C

InChI:

InChI=1/C20H23N/c1-15(2)20(3)14-19(16-10-6-5-7-11-16)21(4)18-13-9-8-12-17(18)20/h5-13,19H,1,14H2,2-4H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.64 kcal/mol

Physical Properties
Molecular Weight: 277.411 g/mol	logS: -5.30914	SlogP: 5.1971	Reactive groups: 0

Topological Properties
Globularity: 0.168084	Sterimol/B1: 2.4549	Sterimol/B2: 2.55706	Sterimol/B3: 5.2396
Sterimol/B4: 7.48042	Sterimol/L: 13.9634

Surface and Volume Properties
Accessible surface: 509.465	Positive charged surface: 321.077	Negative charged surface: 188.388	Volume: 301.375
Hydrophobic surface: 471.39	Hydrophilic surface: 38.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.