MMsINC Database Search


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MMsINC code: MMs03196956

Type: Ionized
Formula: C₁₇H₁₇N₂+

SMILES:

[NH2+](Cc1c2c(ccc1)cccc2)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7785 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.64155	SlogP: 3.0312	Reactive groups: 0

Topological Properties
Globularity: 0.0802298	Sterimol/B1: 2.43867	Sterimol/B2: 3.09756	Sterimol/B3: 3.49747
Sterimol/B4: 7.30247	Sterimol/L: 14.6201

Surface and Volume Properties
Accessible surface: 512.286	Positive charged surface: 323.501	Negative charged surface: 179.217	Volume: 267.375
Hydrophobic surface: 482.435	Hydrophilic surface: 29.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03196955
PUBCHEM-ZINC05069179