MMsINC Database Search


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MMsINC code: MMs03186325

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH3+]C(Cc1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C18H20N2/c1-14(19)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,13-14H,11-12,19H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5902 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.3659	SlogP: 3.12887	Reactive groups: 0

Topological Properties
Globularity: 0.0981237	Sterimol/B1: 2.72553	Sterimol/B2: 2.86096	Sterimol/B3: 4.26508
Sterimol/B4: 8.26048	Sterimol/L: 14.2657

Surface and Volume Properties
Accessible surface: 529.992	Positive charged surface: 347.321	Negative charged surface: 179.353	Volume: 288.875
Hydrophobic surface: 443.019	Hydrophilic surface: 86.973

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

search links for this molecule:

Parent related molecule:

MMs03186324
PUBCHEM-ZINC04959767