MMsINC Database Search


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MMsINC code: MMs00003018

Type: Tautomer
Formula: C₁₇H₂₂N₂+2

SMILES:

[NH2+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.016 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -2.89123	SlogP: 0.3334	Reactive groups: 0

Topological Properties
Globularity: 0.244371	Sterimol/B1: 2.38606	Sterimol/B2: 3.55187	Sterimol/B3: 4.09865
Sterimol/B4: 9.58153	Sterimol/L: 10.9791

Surface and Volume Properties
Accessible surface: 504.569	Positive charged surface: 366.282	Negative charged surface: 138.288	Volume: 281.5
Hydrophobic surface: 438.624	Hydrophilic surface: 65.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00003017
ACROSORGANICS-ZINC00044059