MMsINC Database Search


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MMsINC code: MMs00407085

Type: Neutral
Formula: C₁₇H₂₁N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CC

InChI:

InChI=1/C17H20N2/c1-3-18-12-13-9-10-17-15(11-13)14-7-5-6-8-16(14)19(17)4-2/h5-11,18H,3-4,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1876 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -3.786	SlogP: 3.4305	Reactive groups: 0

Topological Properties
Globularity: 0.0682689	Sterimol/B1: 2.12386	Sterimol/B2: 4.67055	Sterimol/B3: 5.17389
Sterimol/B4: 5.54502	Sterimol/L: 15.2097

Surface and Volume Properties
Accessible surface: 523.988	Positive charged surface: 350.793	Negative charged surface: 161.951	Volume: 278
Hydrophobic surface: 444.601	Hydrophilic surface: 79.387

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

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

MMs00407086
ASINEX-ZINC04942794