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MMsINC code: MMs01732827

Type: Ionized
Formula: C₁₇H₂₉N₃+2

SMILES:

[NH+]1(CCN(CC1)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H27N3/c1-18-11-13-20(14-12-18)17-7-9-19(10-8-17)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9365 kcal/mol

Physical Properties
Molecular Weight: 275.44 g/mol	logS: -1.70455	SlogP: -0.6694	Reactive groups: 0

Topological Properties
Globularity: 0.070831	Sterimol/B1: 3.01694	Sterimol/B2: 3.88987	Sterimol/B3: 3.89553
Sterimol/B4: 5.30991	Sterimol/L: 17.1153

Surface and Volume Properties
Accessible surface: 551.138	Positive charged surface: 461.055	Negative charged surface: 90.083	Volume: 308.625
Hydrophobic surface: 512.253	Hydrophilic surface: 38.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01732825
IBS-ZINC00221466