MMsINC Database Search


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MMsINC code: MMs00088501

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[NH2+]1CCc2c([nH]c3c2cccc3)C1c1ccccc1

InChI:

InChI=1/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5827 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.49558	SlogP: 2.47227	Reactive groups: 0

Topological Properties
Globularity: 0.110846	Sterimol/B1: 3.07162	Sterimol/B2: 3.34152	Sterimol/B3: 4.20103
Sterimol/B4: 7.16709	Sterimol/L: 13.8742

Surface and Volume Properties
Accessible surface: 484.046	Positive charged surface: 318.216	Negative charged surface: 161.109	Volume: 260.375
Hydrophobic surface: 429.051	Hydrophilic surface: 54.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00088502
ASINEX-ZINC00190069