MMsINC Database Search


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MMsINC code: MMs01732674

Type: Neutral
Formula: C₁₇H₂₁N₂+

SMILES:

[nH+]1ccccc1NCC1(CCCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6815 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -3.37138	SlogP: 3.4246	Reactive groups: 0

Topological Properties
Globularity: 0.187446	Sterimol/B1: 2.53851	Sterimol/B2: 3.57797	Sterimol/B3: 3.97326
Sterimol/B4: 7.7438	Sterimol/L: 13.4606

Surface and Volume Properties
Accessible surface: 509.547	Positive charged surface: 357.678	Negative charged surface: 151.869	Volume: 276.5
Hydrophobic surface: 450.769	Hydrophilic surface: 58.778

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

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Ions/Tautomers related molecules

MMs01732675
IBS-ZINC00209307