MMsINC Database Search


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MMsINC code: MMs01799446

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1ccccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2/c1-2-7-15(8-3-1)13-19-12-6-9-16-14-20-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19-20H,6,9,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6593 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.42203	SlogP: 3.13047	Reactive groups: 0

Topological Properties
Globularity: 0.0673414	Sterimol/B1: 2.16263	Sterimol/B2: 3.81931	Sterimol/B3: 4.85795
Sterimol/B4: 5.52461	Sterimol/L: 16.9005

Surface and Volume Properties
Accessible surface: 561.364	Positive charged surface: 368.661	Negative charged surface: 187.929	Volume: 293
Hydrophobic surface: 485.155	Hydrophilic surface: 76.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01799447
IBS-ZINC02197791